4-(2-formylphenyl)benzoic acid

• ChemBase ID: 91608
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: O=Cc1c(cccc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: O=Cc1ccccc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10O3/c15-9-12-3-1-2-4-13(12)10-5-7-11(8-6-10)14(16)17/h1-9H,(H,16,17)
• InChIKey: WCKIOKGQNVOJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-formylphenyl)benzoic acid
• IUPAC Traditional name: 4-(2-formylphenyl)benzoic acid
• Synonyms: 2'-Formyl-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 205871-49-4
• MDL Number: MFCD03424615
• PubChem SID: 162078307
• PubChem CID: 2759216

CALCULATED PROPERTIES

• Acid pKa: 4.0372133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5167681
• LogD (pH = 7.4): -0.14678133
• Log P: 2.9905565
• Molar Refractivity: 65.0344 cm^3
• Polarizability: 25.50251 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant