1-benzyl-1H-1,3-benzodiazole

• ChemBase ID: 301193
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: c1ccc(cc1)Cn1cnc2c1cccc2
• Canonical SMILES: c1ccc(cc1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C14H12N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h1-9,11H,10H2
• InChIKey: MNEIJGDSFRHGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,3-benzodiazole
• IUPAC Traditional name: benzimidazole,1-benzyl
• Synonyms: 1-(Benzyl)benzimidazole

Database IDs

• CAS Number: 141437-85-6
• MDL Number: MFCD00458798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9183288
• LogD (pH = 7.4): 3.2018156
• Log P: 3.2076533
• Molar Refractivity: 64.4778 cm^3
• Polarizability: 26.112036 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• 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-P501