3-(2,2,2-trifluoroethyl)phenol

• ChemBase ID: 815951
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1(cc(ccc1)CC(F)(F)F)O
• Canonical SMILES: Oc1cccc(c1)CC(F)(F)F
• InChI: InChI=1S/C8H7F3O/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4,12H,5H2
• InChIKey: NVLPKNPGWGKEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethyl)phenol
• IUPAC Traditional name: 3-(2,2,2-trifluoroethyl)phenol
• Synonyms: 3-(2,2,2-TRIFLUOROETHYL)PHENOL

Database IDs

• CAS Number: 161611-53-6

CALCULATED PROPERTIES

• Acid pKa: 9.894764
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8178146
• LogD (pH = 7.4): 2.8164525
• Log P: 2.817832
• Molar Refractivity: 38.4644 cm^3
• Polarizability: 13.92346 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%