5-formyl-2-phenylbenzoic acid

• ChemBase ID: 800980
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1(cc(c(cc1)c1ccccc1)C(=O)O)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H10O3/c15-9-10-6-7-12(13(8-10)14(16)17)11-4-2-1-3-5-11/h1-9H,(H,16,17)
• InChIKey: KYBAIAMHVJZZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-phenylbenzoic acid
• IUPAC Traditional name: 5-formyl-2-phenylbenzoic acid
• Synonyms: 4-Formyl-biphenyl-2-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 3.531886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0295572
• LogD (pH = 7.4): -0.37505907
• Log P: 2.9905565
• Molar Refractivity: 65.0344 cm^3
• Polarizability: 25.503895 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%