2,2-difluoro-2-(4-methylphenyl)acetic acid

• ChemBase ID: 285443
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: C(C(=O)O)(c1ccc(cc1)C)(F)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C)(F)F
• InChI: InChI=1S/C9H8F2O2/c1-6-2-4-7(5-3-6)9(10,11)8(12)13/h2-5H,1H3,(H,12,13)
• InChIKey: MFPQENPQBLFBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(4-methylphenyl)acetic acid
• IUPAC Traditional name: difluoro(4-methylphenyl)acetic acid
• Synonyms: 2,2-difluoro-2-(4-methylphenyl)acetic acid

Database IDs

• MDL Number: MFCD11007728
• PubChem SID: 180670974
• PubChem CID: 19733732

CALCULATED PROPERTIES

• Acid pKa: 3.0204244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44849768
• LogD (pH = 7.4): -0.57969296
• Log P: 2.8924239
• Molar Refractivity: 42.5256 cm^3
• Polarizability: 15.86016 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%