4-(3-formylphenyl)benzoic acid

• ChemBase ID: 91611
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: OC(=O)c1ccc(cc1)c1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10O3/c15-9-10-2-1-3-13(8-10)11-4-6-12(7-5-11)14(16)17/h1-9H,(H,16,17)
• InChIKey: ZIJAWDBNCZHVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-formylphenyl)benzoic acid
• IUPAC Traditional name: 4-(3-formylphenyl)benzoic acid
• Synonyms: 3'-Formyl-[1,1'-biphenyl]-4-carboxylic acid; 3'-formyl(1,1'-biphenyl)-4-carboxylic acid

Database IDs

• CAS Number: 222180-23-6
• MDL Number: MFCD04039069
• PubChem SID: 162078310
• PubChem CID: 2794720

CALCULATED PROPERTIES

• Acid pKa: 4.0680957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5463326
• LogD (pH = 7.4): -0.1281631
• Log P: 2.9905565
• Molar Refractivity: 65.0344 cm^3
• Polarizability: 25.498638 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%