3-(3-methylphenyl)benzoic acid

• ChemBase ID: 91707
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: OC(=O)c1cccc(c1)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: BJVLFJADOVATRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)benzoic acid
• IUPAC Traditional name: 3-(3-methylphenyl)benzoic acid
• Synonyms: 3-Carboxy-3'-methylbiphenyl; 3-(3-Methylphenyl)benzoic acid; 3-(3-Carboxyphenyl)toluene; 3'-Methyl-[1,1'-biphenyl]-3-carboxylic acid; 3-(m-Tolyl)benzoic acid; 3'-Methylbiphenyl-3-carboxylic acid; 3'-methylbiphenyl-3-carboxylic acid

Database IDs

• CAS Number: 158619-46-6
• MDL Number: MFCD00558892
• PubChem SID: 162078406
• PubChem CID: 747832

CALCULATED PROPERTIES

• Acid pKa: 3.9985912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.280641
• LogD (pH = 7.4): 0.631598
• Log P: 3.7914755
• Molar Refractivity: 63.4916 cm^3
• Polarizability: 25.407644 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: 26-37-60
• 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: 97%