2-[3-(3,5-difluorophenyl)phenyl]acetic acid

• ChemBase ID: 800373
• Molecular Formular: C14H10F2O2
• Molecular Mass: 248.2248064
• Monoisotopic Mass: 248.064886
• SMILES: C(C(=O)O)c1cccc(c1)c1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C14H10F2O2/c15-12-6-11(7-13(16)8-12)10-3-1-2-9(4-10)5-14(17)18/h1-4,6-8H,5H2,(H,17,18)
• InChIKey: MELOHJJXMCEACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,5-difluorophenyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(3,5-difluorophenyl)phenyl]acetic acid
• Synonyms: (3',5'-Difluoro-biphenyl-3-yl)-acetic acid

Database IDs

• CAS Number: 866108-77-2

CALCULATED PROPERTIES

• Acid pKa: 4.076799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1077206
• LogD (pH = 7.4): 0.43024486
• Log P: 3.5436234
• Molar Refractivity: 62.9346 cm^3
• Polarizability: 24.785593 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%