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

• ChemBase ID: 22501
• Molecular Formular: C9H10Br2N2
• Molecular Mass: 305.9971
• Monoisotopic Mass: 303.92107233
• SMILES: n1c(n(c2c1cccc2)C)CBr.Br
• Canonical SMILES: BrCc1nc2c(n1C)cccc2.Br
• InChI: InChI=1S/C9H9BrN2.BrH/c1-12-8-5-3-2-4-7(8)11-9(12)6-10;/h2-5H,6H2,1H3;1H
• InChIKey: WHMCWOHHFOGLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-methyl-1H-1,3-benzodiazole hydrobromide
• IUPAC Traditional name: 2-(bromomethyl)-1-methyl-1,3-benzodiazole hydrobromide
• Synonyms: 2-Bromomethyl-1-methyl-1H-benzimidazole hydrobromide; 2-(bromomethyl)-1-methyl-1H-benzimidazole hydrobromide; 2-(Bromomethyl)-1-methyl-1H-benzimidazole hydrobromide 97%

Database IDs

• CAS Number: 136099-52-0; 934570-40-8
• MDL Number: MFCD09702343
• PubChem SID: 160985808
• PubChem CID: 24229451

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

Physical Property

• Melting Point: >170(dec.)°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%