2-[4-(difluoromethyl)phenyl]acetic acid

• ChemBase ID: 242434
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: C(=O)(Cc1ccc(C(F)F)cc1)O
• Canonical SMILES: FC(c1ccc(cc1)CC(=O)O)F
• InChI: InChI=1S/C9H8F2O2/c10-9(11)7-3-1-6(2-4-7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
• InChIKey: BZFPRXKQMXOTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(difluoromethyl)phenyl]acetic acid
• Synonyms: 2-[4-(difluoromethyl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD09925293
• PubChem SID: 164298344
• PubChem CID: 55268127

CALCULATED PROPERTIES

• Acid pKa: 4.1047893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.59090894
• LogD (pH = 7.4): -1.0958405
• Log P: 2.000082
• Molar Refractivity: 42.4496 cm^3
• Polarizability: 15.924866 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%