2,2-difluoro-2-(3-methylphenyl)acetic acid

• ChemBase ID: 285442
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: C(C(=O)O)(c1cc(ccc1)C)(F)F
• Canonical SMILES: Cc1cccc(c1)C(C(=O)O)(F)F
• InChI: InChI=1S/C9H8F2O2/c1-6-3-2-4-7(5-6)9(10,11)8(12)13/h2-5H,1H3,(H,12,13)
• InChIKey: GIIJCWPTHZQTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(3-methylphenyl)acetic acid
• IUPAC Traditional name: difluoro(3-methylphenyl)acetic acid
• Synonyms: 2,2-difluoro-2-(3-methylphenyl)acetic acid

Database IDs

• MDL Number: MFCD11167797
• PubChem SID: 180670973
• PubChem CID: 28740321

CALCULATED PROPERTIES

• Acid pKa: 3.0216134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44958574
• LogD (pH = 7.4): -0.5795457
• Log P: 2.8924239
• Molar Refractivity: 42.5256 cm^3
• Polarizability: 15.860239 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%