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

• ChemBase ID: 55783
• Molecular Formular: C9H10Br2N2
• Molecular Mass: 305.9971
• Monoisotopic Mass: 303.92107233
• SMILES: n1cn(c2c1cccc2)CCBr.Br
• Canonical SMILES: BrCCn1cnc2c1cccc2.Br
• InChI: InChI=1S/C9H9BrN2.BrH/c10-5-6-12-7-11-8-3-1-2-4-9(8)12;/h1-4,7H,5-6H2;1H
• InChIKey: YBRCRDCVJYNGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19104826
• PubChem SID: 162060546
• PubChem CID: 56773753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0301752
• LogD (pH = 7.4): 2.3268912
• Log P: 2.3331652
• Molar Refractivity: 52.192 cm^3
• Polarizability: 20.848177 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false