2-(4-methylphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 300270
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: Cc1ccc(cc1)c1[nH]c2ccccc2n1
• Canonical SMILES: Cc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)
• InChIKey: YJSWQFYMPODDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-methylphenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(4-Methylphenyl)-1H-benz-imidazole; 2-(4-Methylphenyl)benzimidazole; 2-(4-methylphenyl)-1H-benzimidazole

Database IDs

• CAS Number: 120-03-6
• MDL Number: MFCD00209485

CALCULATED PROPERTIES

• Acid pKa: 11.544103
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6336348
• LogD (pH = 7.4): 3.7951214
• Log P: 3.7976956
• Molar Refractivity: 75.1113 cm^3
• Polarizability: 26.836355 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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%