(1S)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 93290
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: FC(c1cccc(c1)[C@@H](O)C)(F)F
• Canonical SMILES: C[C@@H](c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3/t6-/m0/s1
• InChIKey: YNVXCOKNHXMBQC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[3-(trifluoromethyl)phenyl]ethanol
• Synonyms: (S)-1-[3-(Trifluoromethyl)phenyl]ethanol; (1S)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

Database IDs

• CAS Number: 96789-80-9
• MDL Number: MFCD03093004
• PubChem SID: 162079975
• PubChem CID: 7004853

CALCULATED PROPERTIES

• Acid pKa: 14.716866
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5003195
• LogD (pH = 7.4): 2.5003195
• Log P: 2.5003195
• Molar Refractivity: 43.2664 cm^3
• Polarizability: 15.782152 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%