2-[2-(3-fluorophenyl)phenyl]acetic acid

• ChemBase ID: 800358
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: C(C(=O)O)c1ccccc1c1cc(ccc1)F
• Canonical SMILES: OC(=O)Cc1ccccc1c1cccc(c1)F
• InChI: InChI=1S/C14H11FO2/c15-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: BFGLWNMRGCKEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-fluorophenyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(3-fluorophenyl)phenyl]acetic acid
• Synonyms: (3'-Fluoro-biphenyl-2-yl)-acetic acid

Database IDs

• CAS Number: 669713-85-3

CALCULATED PROPERTIES

• Acid pKa: 4.4141345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2823653
• LogD (pH = 7.4): 0.5238555
• Log P: 3.4009213
• Molar Refractivity: 62.7182 cm^3
• Polarizability: 25.109295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%