1-phenyl-2-(trifluoromethoxy)ethan-1-ol

• ChemBase ID: 277218
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: C(OCC(c1ccccc1)O)(F)(F)F
• Canonical SMILES: OC(c1ccccc1)COC(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c10-9(11,12)14-6-8(13)7-4-2-1-3-5-7/h1-5,8,13H,6H2
• InChIKey: KBEAWYBOFPLQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(trifluoromethoxy)ethan-1-ol
• IUPAC Traditional name: 1-phenyl-2-(trifluoromethoxy)ethanol
• Synonyms: 1-phenyl-2-(trifluoromethoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD19686368
• PubChem SID: 164333128
• PubChem CID: 54594557

CALCULATED PROPERTIES

• Acid pKa: 13.681531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8074706
• LogD (pH = 7.4): 2.8074703
• Log P: 2.8074706
• Molar Refractivity: 40.1947 cm^3
• Polarizability: 16.589674 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%