2-(4-methylphenyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 298921
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: Cc1ccc(cc1)c1[nH]c2ccc(cc2n1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H12N2O2/c1-9-2-4-10(5-3-9)14-16-12-7-6-11(15(18)19)8-13(12)17-14/h2-8H,1H3,(H,16,17)(H,18,19)
• InChIKey: KRGMSZJETQDOIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methylphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(p-Tolyl)benzimidazole-6-carboxylic acid; 2-(4-Methylphenyl)benzimidazole-6-carboxylic acid; 2-(4-甲基苯基)苯并咪唑-6-羧酸

Database IDs

• MDL Number: MFCD15172810
• PubChem SID: 180684452
• PubChem CID: 20390917

CALCULATED PROPERTIES

• Acid pKa: 2.1510618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6904546
• LogD (pH = 7.4): 0.29995072
• Log P: 1.9914845
• Molar Refractivity: 82.3675 cm^3
• Polarizability: 29.02316 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-290°C

Safety Information

• 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%