2-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 61367
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: n1c([nH]c2c1cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11ClN2/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)
• InChIKey: COGUOPIIFAMLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-(4-Chlorobenzyl)-1H-benzimidazole; 2-(4-Chlorobenzyl)benzimidazole

Database IDs

• CAS Number: 5468-66-6
• MDL Number: MFCD02093922
• PubChem SID: 162027108
• PubChem CID: 225500

CALCULATED PROPERTIES

• Acid pKa: 12.250266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3268447
• LogD (pH = 7.4): 3.8085215
• Log P: 3.8209531
• Molar Refractivity: 68.9359 cm^3
• Polarizability: 27.885666 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%