(1S)-1-[4-(trifluoromethoxy)phenyl]ethan-1-ol

• ChemBase ID: 244306
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: C(Oc1ccc(cc1)[C@@H](O)C)(F)(F)F
• Canonical SMILES: C[C@@H](c1ccc(cc1)OC(F)(F)F)O
• InChI: InChI=1S/C9H9F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-6,13H,1H3/t6-/m0/s1
• InChIKey: RFESEZYNEIOJHS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(trifluoromethoxy)phenyl]ethan-1-ol
• IUPAC Traditional name: (1S)-1-[4-(trifluoromethoxy)phenyl]ethanol
• Synonyms: (1S)-1-[4-(trifluoromethoxy)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD18339538
• PubChem SID: 164300216
• PubChem CID: 40786952

CALCULATED PROPERTIES

• Acid pKa: 14.780003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0535827
• LogD (pH = 7.4): 3.0535827
• Log P: 3.0535827
• Molar Refractivity: 40.363 cm^3
• Polarizability: 16.570757 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.441

Product Information

• Purity: 95%