2-(3-formylphenyl)benzoic acid

• ChemBase ID: 91609
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: OC(=O)c1c(cccc1)c1cccc(c1)C=O
• Canonical SMILES: O=Cc1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10O3/c15-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(16)17/h1-9H,(H,16,17)
• InChIKey: ZNULJIUYCWDSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formylphenyl)benzoic acid
• IUPAC Traditional name: 2-(3-formylphenyl)benzoic acid
• Synonyms: 3'-Formyl-[1,1'-biphenyl]-2-carboxylic acid; 3'-formyl[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• CAS Number: 100538-35-0
• MDL Number: MFCD04039067
• PubChem SID: 162078308
• PubChem CID: 4321320

CALCULATED PROPERTIES

• Acid pKa: 3.6766424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.169186
• LogD (pH = 7.4): -0.32417673
• Log P: 2.9905565
• Molar Refractivity: 65.0344 cm^3
• Polarizability: 25.502892 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%