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

• ChemBase ID: 798553
• Molecular Formular: C14H10Cl2N2
• Molecular Mass: 277.1486
• Monoisotopic Mass: 276.02210369
• SMILES: c12[nH]c(nc1cccc2)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10Cl2N2/c15-10-6-5-9(7-11(10)16)8-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8H2,(H,17,18)
• InChIKey: XPFCXIKQEQOMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dichlorophenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3,4-dichlorophenyl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-(3,4-dichlorobenzyl)-1h-benzimidazole

Database IDs

• CAS Number: 213133-77-8

CALCULATED PROPERTIES

• Acid pKa: 12.245694
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9327977
• LogD (pH = 7.4): 4.412652
• Log P: 4.424998
• Molar Refractivity: 73.7407 cm^3
• Polarizability: 29.751337 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%