2-(2-bromoethyl)-1H-1,3-benzodiazole

• ChemBase ID: 798616
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: c12[nH]c(nc1cccc2)CCBr
• Canonical SMILES: BrCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H9BrN2/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)
• InChIKey: UVKUFRWLIJUYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-bromoethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-bromoethyl)benzoimidazole

Database IDs

• CAS Number: 4078-54-0

CALCULATED PROPERTIES

• Acid pKa: 12.467295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7118866
• LogD (pH = 7.4): 2.3224568
• Log P: 2.3424206
• Molar Refractivity: 51.8453 cm^3
• Polarizability: 20.848297 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%