2,2,2-trifluoro-1-(naphthalen-1-yl)ethan-1-ol

• ChemBase ID: 797086
• Molecular Formular: C12H9F3O
• Molecular Mass: 226.1944696
• Monoisotopic Mass: 226.06054957
• SMILES: C(C(F)(F)F)(O)c1c2ccccc2ccc1
• Canonical SMILES: OC(C(F)(F)F)c1cccc2c1cccc2
• InChI: InChI=1S/C12H9F3O/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11,16H
• InChIKey: RATZWCVDALBRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(naphthalen-1-yl)ethan-1-ol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(naphthalen-1-yl)ethanol
• Synonyms: 2,2,2-Trifluoro-1-(naphthalen-1-yl)ethanol

Database IDs

• CAS Number: 17556-44-4

CALCULATED PROPERTIES

• Acid pKa: 10.854868
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2102342
• LogD (pH = 7.4): 3.210084
• Log P: 3.210236
• Molar Refractivity: 54.4444 cm^3
• Polarizability: 21.26036 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%