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

• ChemBase ID: 93433
• 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-/m1/s1
• InChIKey: VNOMEAQPOMDWSR-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10531-50-7
• EC Number: 234-094-1
• MDL Number: MFCD00077844
• Beilstein Number: 2413959
• PubChem SID: 162080118; 24887427; 24865729
• PubChem CID: 1472402

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

• Melting Point: 20 °C(lit.)
• Boiling Point: 73-76 °C/9 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 1.300 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.459(lit.); n20/D 1.462
• Optical Rotation: [α]20/D -31.5±0.5°, neat; [α]21/D -29°, c = 2.6 in chloroform
• 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 - 411132

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Chiral solvating agent used for determination of enantiomeric composition by 1H-NMR.

Sigma Aldrich - 79231

Other Notes
Chiral solvent for the determination of enantiomeric composition by NMR 1; Chiral auxiliary 2,3