4-(4-methylphenyl)benzoic acid

• ChemBase ID: 75158
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: OC(=O)c1ccc(cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: RZOCCLOTCXINRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)benzoic acid
• IUPAC Traditional name: 4-(4-methylphenyl)benzoic acid
• Synonyms: 4-(4-Methylphenyl)benzoic acid; 4-(4-Carboxyphenyl)toluene; 4-Carboxy-4'-methylbiphenyl; 4'-Methyl-[1,1'-biphenyl]-4-carboxylic acid; 4'-Methylbiphenyl-4-carboxylic acid; 4'-methylbiphenyl-4-carboxylic acid

Database IDs

• CAS Number: 720-73-0
• MDL Number: MFCD00448778
• PubChem SID: 162040076
• PubChem CID: 2063421

CALCULATED PROPERTIES

• Acid pKa: 4.0766344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3554156
• LogD (pH = 7.4): 0.6779957
• Log P: 3.7914755
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 25.40737 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-258°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%