5-bromo-1-ethyl-1H-1,3-benzodiazole

• ChemBase ID: 291103
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: CCn1cnc2cc(Br)ccc12
• Canonical SMILES: CCn1cnc2c1ccc(c2)Br
• InChI: InChI=1S/C9H9BrN2/c1-2-12-6-11-8-5-7(10)3-4-9(8)12/h3-6H,2H2,1H3
• InChIKey: BLOFTARVSUNVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-ethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-1-ethyl-1,3-benzodiazole
• Synonyms: 5-Bromo-1-ethyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 23073-51-0
• MDL Number: MFCD11868705
• PubChem SID: 180676634
• PubChem CID: 39733182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3798008
• LogD (pH = 7.4): 2.604602
• Log P: 2.6087406
• Molar Refractivity: 52.2366 cm^3
• Polarizability: 20.943455 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%