2-(2-formylphenyl)benzoic acid

• ChemBase ID: 91606
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: O=Cc1c(cccc1)c1c(cccc1)C(=O)O
• Canonical SMILES: O=Cc1ccccc1c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10O3/c15-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(16)17/h1-9H,(H,16,17)
• InChIKey: NXEWGTWUNXITOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6720-26-9
• MDL Number: MFCD04039066
• PubChem SID: 162078305
• PubChem CID: 2794724

CALCULATED PROPERTIES

• Acid pKa: 3.6373143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1312081
• LogD (pH = 7.4): -0.33909488
• Log P: 2.9905565
• Molar Refractivity: 65.0344 cm^3
• Polarizability: 25.506811 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%