4-(2,2,2-trifluoroethyl)phenol

• ChemBase ID: 802340
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1(ccc(cc1)CC(F)(F)F)O
• Canonical SMILES: FC(Cc1ccc(cc1)O)(F)F
• InChI: InChI=1S/C8H7F3O/c9-8(10,11)5-6-1-3-7(12)4-2-6/h1-4,12H,5H2
• InChIKey: HMEGMFBZSGWLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethyl)phenol
• IUPAC Traditional name: 4-(2,2,2-trifluoroethyl)phenol
• Synonyms: 4-(2,2,2-TRIFLUOROETHYL)PHENOL

Database IDs

• CAS Number: 86571-21-3

CALCULATED PROPERTIES

• Acid pKa: 9.860134
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8178132
• LogD (pH = 7.4): 2.8163383
• Log P: 2.817832
• Molar Refractivity: 38.4644 cm^3
• Polarizability: 13.922873 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%