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

• ChemBase ID: 798601
• Molecular Formular: C15H13ClN2
• Molecular Mass: 256.73012
• Monoisotopic Mass: 256.07672611
• SMILES: c12n(c(nc1cccc2)C)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C15H13ClN2/c1-11-17-14-4-2-3-5-15(14)18(11)10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3
• InChIKey: WNAQOLSMVPFGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3689-76-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.275196
• LogD (pH = 7.4): 3.9127693
• Log P: 3.9347625
• Molar Refractivity: 73.7233 cm^3
• Polarizability: 29.6495 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%