2-bromo-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 301185
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: Cn1c2ccccc2nc1Br
• Canonical SMILES: Cn1c(Br)nc2c1cccc2
• InChI: InChI=1S/C8H7BrN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3
• InChIKey: PROLKELCEPYEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-bromo-1-methyl-1,3-benzodiazole
• Synonyms: 2-Bromo-1-methylbenzimidazole

Database IDs

• CAS Number: 49572-60-3
• MDL Number: MFCD00839528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5434604
• LogD (pH = 7.4): 2.5471992
• Log P: 2.5472472
• Molar Refractivity: 47.49 cm^3
• Polarizability: 19.219284 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%