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

• ChemBase ID: 796853
• Molecular Formular: C14H11BrN2
• Molecular Mass: 287.15454
• Monoisotopic Mass: 286.01056036
• SMILES: c12[nH]c(nc1cccc2)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11BrN2/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: RCFICICMGDCINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-(4-BroMobenzyl)-1H-benziMidazole

Database IDs

• CAS Number: 100622-41-1

CALCULATED PROPERTIES

• Acid pKa: 12.249581
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4917915
• LogD (pH = 7.4): 3.9732404
• Log P: 3.9856613
• Molar Refractivity: 71.7539 cm^3
• Polarizability: 28.649788 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%