2,2,2-Trifluoroethanol

HCID 6409CAS 75-89-8

Basic information

Standard SMILES
OCC(F)(F)F
InChIKey
RHQDFWAXVIIEBN-UHFFFAOYSA-N
Molecular formula
C2H3F3O
Average molar mass
100.04 g/mol
Monoisotopic mass
100.01359938

Overview

2,2,2-trifluoroethanol is a fluoroalcohol. It is functionally related to an ethanol.

Names & identifiers

Preferred name
2,2,2-Trifluoroethanol
IUPAC
2,2,2-trifluoroethanol
English name
2,2,2-Trifluoroethanol
Molecular formula
C2H3F3O
Molecular weight
100.04

Names & synonyms

2,2,2-TRIFLUOROETHANOL75-89-8TrifluoroethanolEthanol, 2,2,2-trifluoro-2,2,2-Trifluoroethyl alcoholTrifluoroethyl alcoholFluorinol 85DTXSID0021751beta,beta,beta-Trifluoroethyl alcohol8T8I76KYF1NSC-451DTXCID401751
Show more names
TFEA2,2,2-Trifluorethanol2,2,2-TrifluoroethanTrifluoro Ethanol(L)2,2,2-TRIFLUROETHANOLTFETOH
CHEBI:42330Alcohol, TrifluoroethylRefChem:191590200-913-62,2,2-Trifluoroethan-1-OlTFECF3CH2OHNSC 451

Database identifiers

CAS
75-89-8
PubChem CID
6409
DTXSID
DTXSID0021751
ChEMBL
CHEMBL116675
ChEBI
CHEBI:42330
UNII
8T8I76KYF1
EC Number
200-913-6
Nikkaji
J2.396E

Properties

Computed structural properties

XLogP
0.4
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
0
Heavy atoms
6

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Alcohols
PFAS · 3 items

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

PFAS -> F-telomer alcohols (FTOH)

PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesSchoenflies notation
LogP0.32
Density1.288 @25 °C

Physicochemical properties

Melting point
44 °C · −44 °C(lit.)
Boiling point
77 · 77-80 °C(lit.)
Density
1.391 g/mL · 1.391 g/mL at 20 °C
vapor density
3.5 · 3.5 (vs air)
vapor pressure
70 mm · 70 mm Hg ( 25 °C)
refractive index
20 · n20/D 1.3(lit.)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 0.6% (1 of 169) of reports.

Danger

H226 (99.4%): Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 169 reports by companies from 27 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

Hazard information

Regulatory Information · 4 items

Chemical: Ethanol, 2,2,2-trifluoro-

Ethanol, 2,2,2-trifluoro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanol, 2,2,2-trifluoro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 10-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13741

2,2,2-Trifluoroethanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

A skin irritant; Corrosive to eyes; [eChemPortal: ERMA] An irritant; Causes CNS depression in high-dose animal studies; [MSDSonline] In a 4-week inhalation study of rats exposed at 50 ppm, decreased testicular weight and hypospermatogenesis were observed. No adverse effects were observed in rats exposed to 10 ppm. A cluster of 5 exposed workers were reported to have smaller testicles. [AIHA]

Hazard Classes and Categories · 2 items

Flam. Liq. 3 (99.4%)

Flammable liquids - Category 3

Safety & protection

Protective Action Criteria (PAC) · 3 items

0.90 [ppm]

5.8 [ppm]

35 [ppm]

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 470 ppm/6h

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
rtecs
KM5250000
ridadr
UN 1986 3/PG 3
hs_code
29055910

Chemistry & industry

Uses & manufacturing

Uses · 2 items

Used in organic synthesis (anesthetics, pharmaceuticals, and agrochemicals), in polymerizations, as a cleaning solvent, as a working fluid in Rankine-cycle engines, as an eluent in HPLC separations, and as an alternative to CFCs; [Merck Index]

Metal Degreasing [Category: Clean]

U.S. Production2023: 75,000 - <500,000 lb
Industry UsesSolvent
Use ClassificationPFAS -> F-telomer alcohols (FTOH)
General Manufacturing Information · 2 items

Pharmaceutical and Medicine Manufacturing

Ethanol, 2,2,2-trifluoro-: ACTIVE

Applications · 5 items

Description2,2,2-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.

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.

UsesTrifluoroethanol 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.

Uses2,2,2-Trifluoroethanol (Trifluoroethyl alcohol, TFE) is used to study the conformational states of proteins and the folding refolding processes of proteins.

UsesIn 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.

Preparation methods · 1 item

PreparationSince Swarts first synthesized 2,2,2-Trifluoroethanol from trifluoroacetic anhydride using a catalytic reduction method in 1933, a series of synthetic methods have been developed. Based on the reaction type, these methods can be classified into three categories: oxidation, reduction, and hydrolysis. Based on the raw materials, they can be categorized into the trifluoroacetic acid method, the trifluoroacetyl chloride method, the trifluoroacetic anhydride method, the trifluoroacetate ester method, the trifluoroacetaldehyde method, the vinylidene fluoride method, the trifluoroethane (HFC-143a) method, and the trifluorochloroethane (HCFC-133a) method, among others.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Additional notes

DefinitionChEBI: 2,2,2-trifluoroethanol is a fluoroalcohol. It is functionally related to an ethanol.

Related reactions

2,268 records

Linked notes

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