2-(4-phenylbenzoyl)benzoic acid

• ChemBase ID: 288814
• Molecular Formular: C20H14O3
• Molecular Mass: 302.32336
• Monoisotopic Mass: 302.09429431
• SMILES: OC(=O)c1ccccc1C(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H14O3/c21-19(17-8-4-5-9-18(17)20(22)23)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,22,23)
• InChIKey: NBYNVBRXIUUSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylbenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-phenylbenzoyl)benzoic acid
• Synonyms: o-(4-Biphenylylcarbonyl)benzoic acid

Database IDs

• CAS Number: 42797-18-2
• MDL Number: MFCD00392368
• PubChem SID: 180674345
• PubChem CID: 39302

CALCULATED PROPERTIES

• Acid pKa: 3.4702525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7171524
• LogD (pH = 7.4): 1.3533492
• Log P: 4.737407
• Molar Refractivity: 89.0259 cm^3
• Polarizability: 35.29259 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%