2-fluoro-4-(trifluoromethyl)phenol

• ChemBase ID: 294612
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: Oc1c(F)cc(cc1)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3,12H
• InChIKey: WEUIJSDNBZVSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(trifluoromethyl)phenol
• IUPAC Traditional name: 2-fluoro-4-(trifluoromethyl)phenol
• Synonyms: 2-Fluoro-4-(trifluoromethyl)phenol

Database IDs

• CAS Number: 77227-78-2
• MDL Number: MFCD00061285
• PubChem SID: 180680143
• PubChem CID: 522654

CALCULATED PROPERTIES

• Acid pKa: 8.295888
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6895418
• LogD (pH = 7.4): 2.6386933
• Log P: 2.6902308
• Molar Refractivity: 34.229 cm^3
• Polarizability: 12.145824 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%