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

• ChemBase ID: 61371
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: c1(nc2c([nH]1)cccc2)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11ClN2/c15-11-6-2-1-5-10(11)9-14-16-12-7-3-4-8-13(12)17-14/h1-8H,9H2,(H,16,17)
• InChIKey: XYDPQCXIGVLALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09880336
• PubChem SID: 162027112
• PubChem CID: 17010538

CALCULATED PROPERTIES

• Acid pKa: 12.197548
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.347813
• LogD (pH = 7.4): 3.8094406
• Log P: 3.8209531
• Molar Refractivity: 68.9359 cm^3
• Polarizability: 27.889984 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