CAS 10531-50-7 (S)-alpha-(Trifluoromethyl)benzyl alcohol (HCID 95556)

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Basic information

CAS: 10531-50-7
Standard SMILES: OC(c1ccccc1)C(F)(F)F
InChIKey: VNOMEAQPOMDWSR-UHFFFAOYSA-N
Molecular formula: C8H7F3O
Average molar mass: 176.14 g/mol
Monoisotopic mass: 176.0448995

Names & identifiers

Preferred name: (S)-alpha-(Trifluoromethyl)benzyl alcohol
IUPAC: 2,2,2-trifluoro-1-phenylethanol
English name: (R)-(-)-alpha-(Trifluoromethyl)benzyl alcohol
Molecular formula: C8H7F3O
Molecular weight: 176.14

Names & synonyms

alpha-(Trifluoromethyl)benzyl alcohol340-04-5EINECS 206-430-7(S)-alpha-(Trifluoromethyl)benzyl alcoholRefChem:408089206-430-7625-547-8340-06-71-Phenyl-2,2,2-trifluoroethanol340-05-62,2,2-Trifluoro-1-phenylethanol2,2,2-trifluoro-1-phenylethan-1-ol

Show more names

(-)-PHENYL(TRIFLUOROMETHYL)CARBINOL(1R)-1-Phenyl-2,2,2-trifluoroethanol(1R)-2,2,2-Trifluoro-1-phenylethanol(R)-2,2,2-trifluoro-1-phenylethan-1-ol(αR)-α-(Trifluoromethyl)benzenemethanol(R)-(-)-2,2,2-TRIFLUORO-1-PHENYLETHANOL(R)-(-)-1-PHENYL-2,2,2-TRIFLUOROETHANOL(r)-(-)-α-(trifluoromethyl)benzyl alcohol(R)-(-)-α-(Trifluoromethyl)benzyl Alcohol(R)-2,2,2-Trifluoro-1-phenylethanol,99%e.e.

MFCD00004498alpha-(trifluoromethyl)benzylalcoholAlpha-(trifluoromethyl)benzyl?alcoholalpha-(Trifluoromethyl)benzenemethanol2,2,2-Trifluoro-1-phenyl-ethanolBenzenemethanol, alpha-(trifluoromethyl)-1-PHENYL-2,2,2-TRIFLUOROETHAN-1-OLBenzyl alcohol, alpha-(trifluoromethyl)-

Database identifiers

CAS: 10531-50-7、340-04-5、340-05-6、340-06-7
PubChem CID: 95556
DTXSID: DTXSID001365774
ChEMBL: CHEMBL320271
EC Number: 206-429-1、206-430-7、625-547-8
Nikkaji: J227.686K

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 138

Physicochemical properties

Melting point: 20 °C · 20 °C(lit.)
Boiling point: 73 · 73-76 °C9 mm Hg(lit.)
Density: 1.3 g/mL · 1.300 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.459(lit.)
Flash point: 189 °F · 189 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: clear liquid
pka: 11.91 · 11.91±0.10(Predicted)
color: Colorless to Almost colorless
optical activity: -32.968 ° · -32.968°(C=0.01gml DCM)
CAS DataBase Reference: 10531 · 10531-50-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]