3D Mol Similar

2,2,2-Trifluoroethanol

: Iupac Name：2,2,2-trifluoroethanol; CAS No.: 75-89-8; Molecular Weight：100.03983; Modify Date.: 2023-02-09 14:33; Introduction: 2,2,2-trifluoroethanol or trifluoroethanol is called TFEA or TEF, it is important intermediate of the fluorine-containing aliphatic, it is colorless, it is miscible liquids with water, it has similar odor with ethanol. Due to the strong electron-withdrawing effect of trifluoromethyl, acid of trifluoromethyl is stronger than ethanol, it can generate hydrogen-bonded stable complex (such as: tetrahydrofuran, pyridine) with heterocyclic compound. Due to this unique physical and chemical properties and special molecular structure, it has different performance with other alcohols, it can participate in a variety of organic reactions, it can be oxidized to acetaldehyde trifluoromethyl or trifluoroacetic acid, it can also provide trifluoromethyl, it can participate in the Still-Gennari improvements of Horner-Wadsworth-Emmons reaction. It has wide range of uses in medicine, pesticides, dyes, energy, and other aspects of organic synthesis.The main use of trifluoroethanol is as anesthetic, at the earliest, fluorine acetylene ether which synthesized by trifluoroethanol and acetylene takes place of bigger side effects of bromine-fluoro alkanes as anesthetic, and then trichloroethanol is used as raw material to develop non-flammable, low toxicity isoflurane alkanes and high performance of the new anesthetic of chlorofluoroalkane. Trifluoroethanol can be introduced into drug structure as trifluoromethyl of functional group, it can generate significant physiological activity, increase fat-soluble of molecules, improve efficacy or reduce side effects of the organism, its synthetic drugs have central nervous system stimulants fluticasone Seoul, substituted pyridines stomach cytoplasmic proton pump inhibitor Lansoprazole and Pariprazole, antiarrhythmic drugs flecainide with amines and analgesic drugs benzodiazepines and dysuria treatment KMD-3212 and so on. View more+

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2,2,2-Trifluoroethanol; 1.2 Synonyms; 1,1,1-trifluoroethanol 1,2,2-trifluoroethan-1-ol 2,2,2-TRIFLUORO-1-P-TOLYL-ETHYLAMINE HYDROCHLORIDE 2,2,2-Trifluoroethan 2,2,2-trifluoroethan-1-ol 2,2,2-trifluoro-ethanol 2,2,2-Trifluoroethanol, reagent grade 2,2,2-Trifluoroethanol,Trifluoroethyl alcohol 2,2,2-TRIFLUOROETHANOL-D3, HIGH ENRICHMENT 2,2,2-trifluoroethyl alcohol 2-Hydroxy-1,1,1-trifluoroethane, (Trifluoromethyl)methanol CF3CH2OH EINECS 200-913-6 Ethanol, 2,2,2-trifluoro- Ethanol,2,2,2-trifluoro Fluorinol 85 MFCD00004672 Perfluoro-1,1-dihydroethanol tfetoh trifluoro ethanol Trifluoro Ethanol(L) Trifluoroethyl alcohol β,β,β-Trifluoroethyl alcohol; View all

1.3 CAS No.: 75-89-8

1.4 CID: 6409

1.5 EINECS(EC#): 200-913-6

1.6 Molecular Formula: C2H3F3O (isomer)

1.7 Inchi: InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2

1.8 InChIkey: RHQDFWAXVIIEBN-UHFFFAOYSA-N

1.9 Canonical Smiles: C(C(F)(F)F)O

1.10 Isomers Smiles: C(C(F)(F)F)O

2. Properties

2.1 Density: 1.393

2.1 Melting point: -45℃

2.1 Boiling point: 77-80℃

2.1 Refractive index: 1.2907

2.1 Flash Point: 29℃

2.2 Vapour Pressure: 77.3±0.2 mmHg at 25°C

2.3 Precise Quality: 100.01400

2.3 PSA: 20.23000

2.3 logP: 0.54100

2.3 VaporDensity: 3.5 (vs air)

2.4 Appearance: Colorless liquid

2.5 Atmospheric OH Rate Constant: 9.55e-14 cm3/molecule*sec

2.6 Storage: Ambient temperatures.

2.7 Autoignition Temperature: 188 °C

2.8 Color/Form: Clear colorless

2.9 HenrysLawConstant: 1.73e-05 atm-m3/mole

2.10 Odor: Alcoholic odour

2.11 pKa: 12.4(at 25℃)

2.12 Water Solubility: Miscible with water, ethers, ketones, alcohols and chloroform.

2.13 Stability: Stable. Flammable - note wide explosion limits. Moisture sensitive. Incompatible with strong oxidizing agents, strong acids, sodium, potassium.

2.14 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Purification Methods: Dry it with CaSO4 and a little NaHCO3 (to remove traces of acid) and distil it. Highly TOXIC vapour. [Beilstein 1 IV 1370.] 2,2,2-Trifluoroethanol Preparation Products And Raw materials Preparation Products

3.2 Usage: (1) It can be used as import agent of trifluoroethyl and trifluoroacetic ethoxycarbonyl agent, synthetic narcotics fluoride ether (Fluroxene), isoflurane (Isoflurane) and to chlorine halothane (Desflurane), central nervous system stimulants fluticasone Seoul (Flowotyl), proton pump inhibitor lansoprazole (Lansoprazol, pp inhibitors), anti-arrhythmic drugs flecainide with amine (Flecamide), analgesics, benzodiazepines (Quazepam), difficulty urinating therapeutic drug KMD-3213, herbicide trifluoromethyl thiomethyl (Triflusulfuronmethyl).(2) It can be used for chemical reagents.(3) It can be used as solvent, it can be used as import agent of trifluoroethyl and trifluoroacetic ethoxycarbonyl agent, it can be also used as pharmaceutical, pesticide intermediates.(4) It can be used as solvent, it is also used as medicine, pesticide intermediates.

4. Safety and Handling

4.1 Symbol: GHS02;GHS05;GHS06;

4.1 Hazard Codes: Xn

4.1 Signal Word: DANGER

4.1 Risk Statements: R10;R20/21/22;R38;R41;R62

4.1 Safety Statements: S16;S36/37/39;S45

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226; H301 + H331; H312; H315; H318; H335

4.1 RIDADR: UN 1993/1986

4.1 Safety Profile: Poison by ingestion,intravenous, and intraperitoneal routes.Moderately toxic by inhalation and skincontact. Experimental reproductive effects.A severe skin and eye irritant. When heatedto decomposition it emits toxic fumes of F-.

4.2 Caution Statement: P261; P280; P301 + P310; P305 + P351 + P338; P311

4.2 WGK Germany: 1

4.2 RTECS: KM5250000

4.2 Report: Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

4.3 Safety: Poison by ingestion, intravenous, and intraperitoneal routes. Moderately toxic by inhalation and skin contact. Experimental reproductive effects. A severe skin and eye irritant. When heated to decomposition it emits toxic fumes of F^?.
Hazard Codes:?Xn, T, F
Hazard Note: Flammable/Toxic
The Risk Statements information of?2,2,2-Trifluoroethanol (CAS NO.75-89-8):
10:? Flammable?
41:? Risk of serious damage to eyes?
62:? Possible risk of impaired fertility?
20/21/22:? Harmful by inhalation, in contact with skin and if swallowed?
37/38:? Irritating to respiratory system and skin?
36/37/38:? Irritating to eyes, respiratory system and skin?
The Safety Statements information of??2,2,2-Trifluoroethanol (CAS NO.75-89-8):
16:? Keep away from sources of ignition - No smoking?
26:? In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36:? Wear suitable protective clothing?
39:? Wear eye/face protection?
45:? In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)?
36/37/39:? Wear suitable protective clothing, gloves and eye/face protection??
RIDADR: UN 1986 3/PG 3
WGK Germany: 1
RTECS: KM5250000
Hazard Note: Flammable/Toxic
HazardClass: 3
PackingGroup: III
HS Code: 29055910; View all

4.4 Specification: ?2,2,2-Trifluoroethanol , with CAS number of 75-89-8, can be called Trifluoroethanol ; 2,2,2-Trifluoroethanol, 99.8% ; 2,2,2-Trifluoroethyl alcohol ; beta,beta,beta-Trifluoroethyl alcohol ; Trifluoro Ethanol ; Ethanol, 2,2,2-trifluoro- ; Trifluoro Ethanol(L) ; Ethanol, 2,2, 2-trifluoro- . It is a?colorless liquid.? 2,2,2-Trifluoroethanol (CAS NO.75-89-8) is used as a solvent in organic chemistry. Oxidations of sulfur compounds using hydrogen peroxide are effectively conducted in TFE. In biology TFE, it is used as a co-solvent in protein folding studies with NMR spectroscopy, this solvent can effectively solubilize both peptides and proteins.

4.5 Toxicity: LD50 orally in Rabbit: 240 mg/kg LD50 dermal Rat 1680 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 3

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 3

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H301+H331 Toxic if swallowed or if inhaled H318 Causes serious eye damage H360 May damage fertility or the unborn child H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P311 Call a POISON CENTER/doctor/\u2026 P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

7. Synthesis Route

75-89-8Total: 101 Synthesis Route

75-88-7 16 Suppliers

75-89-8 179 Suppliers

Literatures:
Tosoh F-Tech, Inc. Patent: EP1426351 A1, 2004 ; Location in patent: Page 8 ;
Yield: ~97%

76-05-1 114 Suppliers

75-89-8 179 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 24, p. 1847,1852
Yield: ~%

79-14-1 424 Suppliers

811-97-2 169 Suppliers

75-89-8 179 Suppliers

Literatures:
Journal of Organic Chemistry USSR (English Translation), , vol. 16, # 7 p. 1204 - 1209 Zhurnal Organicheskoi Khimii, , vol. 16, # 7 p. 1401 - 1408
Yield: ~29%

View all

8. Precursor and Product

precursor:

75-88-7

400-38-4

351-70-2

407-38-5

431-47-0

407-25-0

420-87-1

354-38-1

406-95-1

753-90-2

405-59-4

461-25-6

354-32-5

108-93-0

653-96-3

367-64-6

76-05-1

383-67-5

79-14-1

View all

product :

370-69-4

407-38-5

77504-43-9

77504-47-3

32042-38-9

77253-67-9

358-63-4

1065-05-0

77568-66-2

659-18-7

333-36-8

562-88-9

811-97-2

7233-43-4

55605-84-0

1579-72-2

53749-89-6

420-87-1

92466-70-1

1524-54-5

461-24-5

461-25-6

75-90-1

338-39-6

2923-16-2

View all

9. Other Information

9.0 Usage: Trifluoroethanol serves as a solvent and a raw material in organic chemistry and biology. TFE is a solvent of choice for hydrogen peroxide-mediated oxidations of sulfides. Trifluoroethanol acts as a protein denaturant. It is used in the manufacture of certain pharmaceuticals and drug substances. The drug fluromer, which is 2,2,2-trifluoro-1-vinyloxyethane, is the vinyl ether of trifluorethanol. It is an effective solvent for peptides and proteins, and used for NMR-based protein folding studies, and in the manufacture of nylon. As a source of the trifluoromethyl group, it is employed in several organic reactions, for example in Still-Gennari modification of Horner-Wadsworth-Emmons reaction (HWE) reaction.

9.1 Merck: 14,9682

9.2 BRN: 1733203

9.3 Description: 2,2,2-trifluoroethanol or trifluoroethanol is called TFEA or TEF, it is important intermediate of the fluorine-containing aliphatic, it is colorless, it is miscible liquids with water, it has similar odor with ethanol. Due to the strong electron-withdrawing effect of trifluoromethyl, acid of trifluoromethyl is stronger than ethanol, it can generate hydrogen-bonded stable complex (such as: tetrahydrofuran, pyridine) with heterocyclic compound. Due to this unique physical and chemical properties and special molecular structure, it has different performance with other alcohols, it can participate in a variety of organic reactions, it can be oxidized to acetaldehyde trifluoromethyl or trifluoroacetic acid, it can also provide trifluoromethyl, it can participate in the Still-Gennari improvements of Horner-Wadsworth-Emmons reaction. It has wide range of uses in medicine, pesticides, dyes, energy, and other aspects of organic synthesis.
The main use of trifluoroethanol is as anesthetic, at the earliest, fluorine acetylene ether which synthesized by trifluoroethanol and acetylene takes place of bigger side effects of bromine-fluoro alkanes as anesthetic, and then trichloroethanol is used as raw material to develop non-flammable, low toxicity isoflurane alkanes and high performance of the new anesthetic of chlorofluoroalkane. Trifluoroethanol can be introduced into drug structure as trifluoromethyl of functional group, it can generate significant physiological activity, increase fat-soluble of molecules, improve efficacy or reduce side effects of the organism, its synthetic drugs have central nervous system stimulants fluticasone Seoul, substituted pyridines stomach cytoplasmic proton pump inhibitor Lansoprazole and Pariprazole, antiarrhythmic drugs flecainide with amines and analgesic drugs benzodiazepines and dysuria treatment KMD-3212 and so on.; View all

9.4 Chemical properties: Boiling point is 73.6℃, melting point is-43.5℃, refractive index is 1.2940, density (25 ℃) is 1.383g/cm3, enthalpy of evaporation is 37.8kJ/mol.

9.5 Uses: (1) It can be used as import agent of trifluoroethyl and trifluoroacetic ethoxycarbonyl agent, synthetic narcotics fluoride ether (Fluroxene), isoflurane (Isoflurane) and to chlorine halothane (Desflurane), central nervous system stimulants fluticasone Seoul (Flowotyl), proton pump inhibitor lansoprazole (Lansoprazol, pp inhibitors), anti-arrhythmic drugs flecainide with amine (Flecamide), analgesics, benzodiazepines (Quazepam), difficulty urinating therapeutic drug KMD-3213, herbicide trifluoromethyl thiomethyl (Triflusulfuronmethyl).
(2) It can be used for chemical reagents.
(3) It can be used as solvent, it can be used as import agent of trifluoroethyl and trifluoroacetic ethoxycarbonyl agent, it can be also used as pharmaceutical, pesticide intermediates.
(4) It can be used as solvent, it is also used as medicine, pesticide intermediates.

9.6 Preparation method: Since 1933 Swarts used trifluoroacetic anhydride as raw material, catalytic reduction method was used to get trichloroethanol, we have developed a series of synthetic methods. According to the type, the reaction can be divided into three kinds: oxidation, reduction and hydrolysis. According to raw material, it can be divided trifluoroacetic acid method, trifluoroacetyl chloride method, trifluoroacetic anhydride method, trifluoroacetate law, trifluoroacetic acetaldehyde, polyvinylidene fluoride method, trifluoroethane (HFC-143a) method and trifluoro chloroethane (HCFC-133a) method.

9.7 Hazards & Safety Information: Category: Flammable liquid
Toxicity grading: highly toxic
Acute oral toxicity-rat LD50: 240 mg/kg; Oral-Mouse LD50: 366 mg/kg
Irritation data: Skin-Rabbit 0.75 mg/24 hours and severe; Eyes-rabbit 20 mg/24 hr mild
Flammability hazard characteristics: When meets fire, heat, oxidants, it is flammable; it can burn and generate toxic fluoride fumes.
Storage characteristics: Treasury ventilation low-temperature drying; it should be stored separately with oxidants.
Extinguishing agent: Dry powder, dry sand, carbon dioxide, foam, 1211 fire extinguishing agent.

9.8 Chemical Properties: Colorless liquid

9.9 Uses: In synthesis of medical anaesthetics, pharmaceuticals, and agrochemicals; in polymerizations. Protein denaturant; stabilizes peptide structures. Cleaning solvent; eluent in HPLC separations; working fluid in Rankine heat cycle systems. Environmentally friendly alternative to CFCs.

9.10 Uses: 2,2,2-Trifluoroethanol (Trifluoroethyl alcohol, TFE) is used to study the conformational states of proteins and the folding refolding processes of proteins.

10. Computational chemical data

Molecular Weight: 100.03983g/mol
Molecular Formula: C₂H₃F₃O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 100.01359920
Monoisotopic Mass: 100.01359920
Complexity: 38.5
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 20.2
Heavy Atom Count: 6
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQBAIYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAACAAAAACggBIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

How to Prepare 2,2,2-Trifluoroethanol Efficiently and Economically? Oct 16 2022
Background 2,2,2-Trifluoroethanol, besides being used as an organic refrigerant, is also an important raw material for synthesizing fluorinated compounds. It is widely used in the synthesis of trifluo..
Applications of 2,2,2-Trifluoroethanol Jan 25 2021
2,2,2-Trifluoroethanol is the organic compound with the formula CF3CH2OH. Also known as TFE or trifluoroethyl alcohol, this colourless, water-miscible liquid has a smell reminiscent of ethanol. Due t..

12. Recommended Suppliers

Global167Suppliers View all >>

Hebei Yanxi Chemical Co.,Ltd Diamond member

6YRS

Products:Division I, the main production Lead acetate phenylacetamide Cyromazine quality is very good!
Tel:86-185-31123677
Email:xing@yan-xi.com

High purity 2,2,2-Trifluoroethanol 75-89-8 /manufacturer/low price/high quality/in stockCAS NO.: 75-89-8

Purity:99%Packing: 200kg/bag FOB
Price: 5600 USD/kilogram
Time: 2024/04/28

Inquire

Baoji Guokang Healthchem co.,ltd Diamond member

1YR

Products:API',s intermediates,fine chemicals and plant extracts.
Tel:86-917-3909592
Email:gksales1@gk-bio.com

2,2,2-Trifluoroethanol

Purity:99%Packing: 200kg/bag FOB
Price: 0 USD/kg
Time: 2024/01/17

Inquire

Jinlan Pharm-Drugs Technology Co., Limited Diamond member

11YRS

Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing
Tel:86-571-85829052
Email:market@royalpharms.com

2,2,2-Trifluoroethanol

Purity:99%Packing: 200kg/bag FOB
Price: 100 USD/kilogram
Time: 2024/01/09

Inquire

Hebei Crovell Biotech Co. Ltd Diamond member

3YRS

Products:Cosmetic Raw Materials,solvents,etc.
Tel:86-311-66562153
Email:sales7@crovellbio.com

2,2,2-Trifluoroethanol

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2024/04/26

Inquire

Hangzhou ZeErRui Chemical Co., Ltd. Diamond member

3YRS

Products:We ZERchem, facing global High-tech pharmaceutical raw materials, high value-added new type intermediates fine chemicals custom synthesis, scale-up production and rare chemicals trade.
Tel:+86-571-82512721
Email:sales@zeerrui.com

2,2,2-trifluoroethanol

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2024/03/12

Inquire

13. Realated Product Infomation

77253-67-9 2,2,2-TRIFLUOROETHANOL-D3

420-87-1 sodium 2,2,2-trifluoroethanolate

340-05-6 1-PHENYL-2,2,2-TRIFLUOROETHANOL

340-04-5 1-PHENYL-2,2,2-TRIFLUOROETHANOL

446-66-2 1-(4-CHLOROPHENYL)-2,2,2-TRIFLUOROETHANOL

76911-73-4 1-(4-broMophenyl)-2,2,2-trifluoroethanol

251352-64-4 1-(2-chlorophenyl)-2,2,2-trifluoroethanol

Recently Updated : 2174900-53-7 97073-12-6 56078-98-9 183243-87-0 98205-47-1 193419-78-2 180005-30-5 169626-12-4 74638-20-3 2034401-03-9