2,2,2-trifluoro-1-(3-methoxyphenyl)ethan-1-ol

• ChemBase ID: 797047
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: C(C(F)(F)F)(O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C(C(F)(F)F)O
• InChI: InChI=1S/C9H9F3O2/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5,8,13H,1H3
• InChIKey: RQAXPSRNKBTNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3-methoxyphenyl)ethanol
• Synonyms: 2,2,2-Trifluoro-1-(3-Methoxyphenyl)ethanol

Database IDs

• CAS Number: 128816-77-3

CALCULATED PROPERTIES

• Acid pKa: 10.715407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0630856
• LogD (pH = 7.4): 2.0628784
• Log P: 2.0630882
• Molar Refractivity: 44.4574 cm^3
• Polarizability: 16.568123 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%