2-[3-(difluoromethyl)phenyl]acetic acid

• ChemBase ID: 242503
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(C(F)F)cc(CC(=O)O)ccc1
• Canonical SMILES: OC(=O)Cc1cccc(c1)C(F)F
• InChI: InChI=1S/C9H8F2O2/c10-9(11)7-3-1-2-6(4-7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
• InChIKey: KDYGLVQGRMDQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(difluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(difluoromethyl)phenyl]acetic acid
• Synonyms: 2-[3-(difluoromethyl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD09925304
• PubChem SID: 164298413
• PubChem CID: 55268128

CALCULATED PROPERTIES

• Acid pKa: 4.104788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.590908
• LogD (pH = 7.4): -1.095841
• 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

• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%