3-(4-methylphenyl)benzoic acid

• ChemBase ID: 75157
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: OC(=O)c1cc(ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: APYJGQZXCGXMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)benzoic acid
• IUPAC Traditional name: 3-(4-methylphenyl)benzoic acid
• Synonyms: 4'-Methyl-biphenyl-3-carboxylic acid; 3-(p-Tolyl)benzoic acid; 4'-Methylbiphenyl-3-carboxylic acid; 4'-methylbiphenyl-3-carboxylic acid; 4'-甲基联苯-3-羧酸

Database IDs

• CAS Number: 147404-69-1
• MDL Number: MFCD00452725
• PubChem SID: 162040075
• PubChem CID: 2773978

CALCULATED PROPERTIES

• Acid pKa: 3.9990435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2810755
• LogD (pH = 7.4): 0.63185716
• Log P: 3.7914755
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 25.406656 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%