(2S)-1,1,1-Trifluoropropan-2-ol

HCID 6999971

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Basic information

CAS: 3539-97-7
Standard SMILES: C[C@H](O)C(F)(F)F
InChIKey: GILIYJDBJZWGBG-REOHCLBHSA-N
Molecular formula: C3H5F3O
Average molar mass: 114.07 g/mol
Monoisotopic mass: 114.02924944

Names & identifiers

Preferred name: (2S)-1,1,1-Trifluoropropan-2-ol
IUPAC: (2S)-1,1,1-trifluoropropan-2-ol
English name: (S)-1,1,1-TRIFLUORO-2-PROPANOL
Molecular formula: C3H5F3O
Molecular weight: 114.07

Names & synonyms

3539-97-7(2S)-1,1,1-trifluoropropan-2-olDTXSID10426459RefChem:206842DTXCID90377293690-088-2(S)-1,1,1-TRIFLUORO-2-PROPANOL(S)-1,1,1-trifluoropropan-2-ol(S)-1,1,1-Trifluoroisopropanol2-PROPANOL, 1,1,1-TRIFLUORO-, (2S)-MFCD06797331(S)-(-)-1,1,1-trifluoro-2-propanol

Show more names

(S)-Trifluoroisopropanol(2S)-1,1,1-trifluoro-2-propanol(2S)-2-Hydroxy-1,1,1-trifluoropropane(S)-1,1,1-Trifluoroisopropanol - [T23247](S)-1,1,1-TRIFLUORO-2-PROPANOL (2S)-1,1,1-

17556-48-8SCHEMBL11569(S)-1,1,1-Trifluoropropanol(S)-1,1,1-trifluor-2-propanolCS-0130643EN300-1929750(S)-1,1,1-trifluoro-propan-2-ol(S)-1,1,1-Triflu

Database identifiers

CAS: 3539-97-7
PubChem CID: 6999971
DTXSID: DTXSID10426459
EC Number: 690-088-2
Nikkaji: J52.780G

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 57.7

Physicochemical properties

Boiling point: 67 · 67.0±35.0℃ (760 Torr)
Density: 1.235 · 1.235±0.06 g/cm3 (20 ºC 760 Torr)
Flash point: 38.8 · 38.8±17.0℃
storage temp.: Store at room temperature
pka: 12.53 · 12.53±0.20(Predicted)
form: liquid
color: Clear
InChI: InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3/t2-/m0/s1
InChIKey: GILIYJDBJZWGBG-REOHCLBHSA-N
SMILES: C(F)(F)(F)[C@@H](O)C
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 280 · P280-P210
RIDADR: 1993 · UN1993
HS Code: 2905599890 · 2905599890

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

ridadr: UN1993
hs_code: 2905599890
Signal word: Warning
Symbol(GHS): GHS02,GHS07
Hazard statements: H226-H315-H319-H335
Precautionary statements: P280-P210

Chemistry & industry

Applications · 3 items

Description(S)-1,1,1-Trifluoro-2-propanol is a compound important as an intermediate for various medicines and agrichemicals. Aside from methods using chemical catalysts, biological methods of reducing 1,1,1-trifluoroacetone to (S)-1,1,1-trifluoro-2-propanol by having microbial enzymes act on 1,1,1-trifluoroacetone has hitherto been studied.

Uses(S)-1,1,1-TRIFLUORO-2-PROPANOL can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development and chemical production processes.

Uses(S)-1,1,1-Trifluoro-2-propanol can be used as ion channel modulators to treat neurological disorders.