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

• ChemBase ID: 309800
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: n1cn(c2c1cccc2)CCBr
• Canonical SMILES: BrCCn1cnc2c1cccc2
• InChI: InChI=1S/C9H9BrN2/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6H2
• InChIKey: KPDMESZOWPPZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09816604

CALCULATED PROPERTIES

• H Acceptors: 1
• Log P: 2.3331652
• Molar Refractivity: 52.192 cm^3
• Polarizability: 20.848177 Å^3
• Polar Surface Area: 17.82 Å^2
• H Donor: 0
• LogD (pH = 5.5): 2.0301752
• LogD (pH = 7.4): 2.3268912