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

• ChemBase ID: 240708
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: C(C(=O)O)(c1ccc(cc1)OC)(F)F
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)(F)F
• InChI: InChI=1S/C9H8F2O3/c1-14-7-4-2-6(3-5-7)9(10,11)8(12)13/h2-5H,1H3,(H,12,13)
• InChIKey: AVTZQAFEAUPCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1027513-97-8
• MDL Number: MFCD11007700
• PubChem SID: 164296618
• PubChem CID: 28740318

CALCULATED PROPERTIES

• Acid pKa: 2.6943462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5098634
• LogD (pH = 7.4): -1.2801222
• Log P: 2.2213314
• Molar Refractivity: 43.9476 cm^3
• Polarizability: 16.693335 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%; 98%