2-(4-formylphenyl)benzoic acid

• ChemBase ID: 91612
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: O=C(c1c(cccc1)c1ccc(cc1)C=O)O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10O3/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h1-9H,(H,16,17)
• InChIKey: VOHABWOWKDXZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112804-58-7
• MDL Number: MFCD03426394
• PubChem SID: 162078311
• PubChem CID: 2794725

CALCULATED PROPERTIES

• Acid pKa: 3.672414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1651018
• LogD (pH = 7.4): -0.32582098
• Log P: 2.9905565
• Molar Refractivity: 65.0344 cm^3
• Polarizability: 25.503618 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%