4-(difluoromethyl)benzoic acid

• ChemBase ID: 93665
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: O=C(c1ccc(cc1)C(F)F)O
• Canonical SMILES: FC(c1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C8H6F2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,7H,(H,11,12)
• InChIKey: AVYXJQFZBUXNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)benzoic acid
• IUPAC Traditional name: 4-(difluoromethyl)benzoic acid
• Synonyms: 4-(Difluoromethyl)benzoic acid 97%; 4-(difluoromethyl)benzoic acid

Database IDs

• CAS Number: 55805-21-5
• MDL Number: MFCD07784270
• PubChem SID: 162080350
• PubChem CID: 20739325

CALCULATED PROPERTIES

• Acid pKa: 4.055789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5639181
• LogD (pH = 7.4): -1.106285
• Log P: 2.0199168
• Molar Refractivity: 38.3982 cm^3
• Polarizability: 14.101473 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-205°C; 205 - 207°C
• Hydrophobicity(logP): 2.08

Safety Information

• Storage Warning: Irritant/Air Sensitive

Product Information

• Purity: 95%