(1S)-2,2,2-trifluoro-1-phenylethan-1-ol

• ChemBase ID: 93422
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: FC([C@H](c1ccccc1)O)(F)F
• Canonical SMILES: O[C@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m0/s1
• InChIKey: VNOMEAQPOMDWSR-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-phenylethan-1-ol
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-phenylethanol
• Synonyms: S-(+)-1-Phenyl-2,2,2-trifluoroethanol; (S)-(+)-alpha-(Trifluoromethyl)benzyl alcohol; (+)-Phenyl(trifluoromethyl)carbinol; (S)-(+)-1-Phenyl-2,2,2-trifluoroethanol; (S)-(+)-α-(Trifluoromethyl)benzyl alcohol; (1S)-2,2,2-trifluoro-1-phenylethan-1-ol; (+)-苯基(三氟甲基)甲醇; (S)-(+)-1-苯基-2,2,2-三氟乙醇; (S)-(+)-α-(三氟甲基)苄醇

Database IDs

• CAS Number: 340-06-7
• EC Number: 206-430-7
• MDL Number: MFCD00077845
• Beilstein Number: 2327547
• PubChem SID: 162080107; 24865730
• PubChem CID: 1472401

CALCULATED PROPERTIES

• Acid pKa: 10.772759
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.220757
• LogD (pH = 7.4): 2.2205756
• Log P: 2.2207594
• Molar Refractivity: 37.9942 cm^3
• Polarizability: 14.004337 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-76 °C/9 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.3 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462; n20/D 1.462(lit.)
• Optical Rotation: [α]20/D +31.3±0.5°, neat; [α]20/D 31.5±1.5°, neat
• Hydrophobicity(logP): 1.877

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 95%; 99%
• Grade: puriss.
• Optical Purity: ee: 97% (GLC); enantiomeric ratio: ≥98:2 (GC)
• Linear Formula: C6H5CH(CF3)OH

DETAILS

Sigma Aldrich - 411140

Packaging
1 g in glass bottle
250 mg in glass bottle