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2,2,2-Trifluoroethanol

2,2,2-Trifluoroethanol structure

CAS No:
75-89-8
Formula:
C2H3F3O
Chemical Name:
2,2,2-Trifluoroethanol
Synonyms:
Ethanol,2,2,2-trifluoro-;2,2,2-Trifluoroethanol;β,β,β-Trifluoroethyl alcohol;2,2,2-Trifluoroethyl alcohol;TFE;NSC 451;2,2,2-Trifluoroethan-1-ol
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

Description

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.

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 to the electronegativity of the trifluoromethyl group, this alcohol exhibits a stronger acidic character compared to ethanol. Thus, TFE forms stable complexes also with heterocycles (e.g. THF or pyridine) through hydrogen bonding.

Liquid

2,2,2-trifluoroethanol is a fluoroalcohol. It derives from an ethanol.|A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications.

2,2,2-Trifluoroethanol Basic Attributes

Molecular Weight：

100.04000

Exact Mass：

100.04

EC Number：

200-913-6

UNII：

8T8I76KYF1

NSC Number：

451

DSSTox ID：

DTXSID0021751

HScode：

2905590090

Characteristics

PSA：

20.23000

XLogP3：

0.54100

Appearance：

Liquid

Density：

1.4106 g/cm³ @ Temp: 0 °C

Melting Point：

-43.5 °C

Boiling Point：

74 °C

Flash Point：

29ºC

Refractive Index：

1.2907

Water Solubility：

Miscible with water, ethers, ketones, alcohols and chloroform.

Storage Conditions：

Store at RT.

Vapor Pressure：

70 mm Hg ( 25 °C)

Vapor Density：

3.5 (vs air)

Toxicity：

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

OH：

9.55e-14 cm3/molecule*sec

Henrys Law Constant：

1.73e-05 atm-m3/mole

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1993/1986

wgk germany：

hazard class code：

R10; R20/21/22; R38; R41; R62

safety instructions：

S16-S36/37/39-S45

RTECS Number：

KM5250000

Marks：

Stability/Shelf Life：

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

Precautionary statement(s)：

P261-P280-P301 + P310-P305 + P351 + P338-P311

Hazard Statements：

H226-H301-H312-H315-H318-H331-H335

RIDADR：

UN 1993/1986

Caution Statement：

P261; P280; P301 + P310; P305 + P351 + P338; P311

GHS Classification：

|Danger|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P201, P202, P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P281, P301+P310, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P308+P313, P310, P311, P312, P314, P321, P322, P330, P332+P313, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 276 companies from 22 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Warning|H226: Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

Drug Information

MeSH Entry Terms：

2,2,2-Trifluoroethanol

2,2,2-Trifluoroethanol Use and Manufacturing

Uses

Intermediates

Paints and coatings

Manufacturing Info：

All other basic organic chemical manufacturing|Ethanol, 2,2,2-trifluoro-: ACTIVE

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Method	Comments	Reference
Normal alkane RI, non-polar column, temperature ramp	Capillary	OV-101	437.	temperature ramp	25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; T_start: 50. C; T_end: 250. C	Zenkevich, I.G.Experimentally measured retention indices.2005.
Normal alkane RI, non-polar column, temperature ramp	Capillary	SPB-1	441.	custom temperature program	60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C	Flanagan, R.J.Streete, P.J.Ramsey, J.D.Volatile Substance AbuseUNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technica
Normal alkane RI, non-polar column, temperature ramp	Capillary	SPB-1	441.	custom temperature program	60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C	Strete, P.J.Ruprah, M.Ramsey, J.D.Flanagan, R.J.Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoningAnalyst1992, 117, 7, 1111-1127.
Normal alkane RI, non-polar column, temperature ramp	Capillary	SPB-1	480.	custom temperature program	60. m/0.53 mm/5.0 μm, Helium; Program: not specified	Strete, P.J.Ruprah, M.Ramsey, J.D.Flanagan, R.J.Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoningAnalyst1992, 117, 7, 1111-1127.

Computed Properties

Molecular Weight:100.04
XLogP3:0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Exact Mass:100.01359920
Monoisotopic Mass:100.01359920
Topological Polar Surface Area:20.2
Heavy Atom Count:6
Complexity:38.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

625-89-8

Material

Benzyl alcohol

Cyclohexanol

2-Methoxyethanol

Trifluoroacetyl chloride

Ethanol

Methanol

1-Butanol

Trifluoroacetic acid

Glycolic acid

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