2-(bromomethyl)-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 82364
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: n1c(n(c2c1cccc2)C)CBr
• Canonical SMILES: BrCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C9H9BrN2/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3
• InChIKey: JFEPMKWVPYPLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(bromomethyl)-1-methyl-1,3-benzodiazole
• Synonyms: 2-(Bromomethyl)-1-methyl-1H-benzimidazole; 2-bromomethyl-1-methyl-1h-benzimidazole

Database IDs

• CAS Number: 136099-52-0
• MDL Number: MFCD05664649
• PubChem SID: 162069483
• PubChem CID: 2795120

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2147887
• LogD (pH = 7.4): 2.327422
• Log P: 2.329084
• Molar Refractivity: 52.0426 cm^3
• Polarizability: 20.849867 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%