2-[2-(3,4-difluorophenyl)phenyl]acetic acid

• ChemBase ID: 800375
• Molecular Formular: C14H10F2O2
• Molecular Mass: 248.2248064
• Monoisotopic Mass: 248.064886
• SMILES: C(C(=O)O)c1ccccc1c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)Cc1ccccc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H10F2O2/c15-12-6-5-10(7-13(12)16)11-4-2-1-3-9(11)8-14(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: NIKJTQMWFFYBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-difluorophenyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(3,4-difluorophenyl)phenyl]acetic acid
• Synonyms: (3',4'-Difluoro-biphenyl-2-yl)-acetic acid

Database IDs

• CAS Number: 886363-33-3

CALCULATED PROPERTIES

• Acid pKa: 4.0575376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.089298
• LogD (pH = 7.4): 0.4184795
• Log P: 3.5436234
• Molar Refractivity: 62.9346 cm^3
• Polarizability: 24.78154 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%