3-(3-formylphenyl)benzoic acid

• ChemBase ID: 91610
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: O=Cc1cc(ccc1)c1cc(ccc1)C(=O)O
• Canonical SMILES: O=Cc1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H10O3/c15-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)14(16)17/h1-9H,(H,16,17)
• InChIKey: QOCUSJPHQSKJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 222180-19-0
• MDL Number: MFCD04039068
• PubChem SID: 162078309
• PubChem CID: 2794721

CALCULATED PROPERTIES

• Acid pKa: 3.9983246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4794661
• LogD (pH = 7.4): -0.16947378
• Log P: 2.9905565
• Molar Refractivity: 65.0344 cm^3
• Polarizability: 25.497942 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: 97%