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

• ChemBase ID: 91631
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: n1cn(c2c1ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)n(C)cn2
• InChI: InChI=1S/C8H7BrN2/c1-11-5-10-7-3-2-6(9)4-8(7)11/h2-5H,1H3
• InChIKey: QDXJAGXUNYFXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 6-bromo-1-methyl-1,3-benzodiazole
• Synonyms: 6-Bromo-1-methyl-1H-benzo[d]imidazole; 6-Bromo-1-methyl-1H-benzimidazole

Database IDs

• CAS Number: 53484-16-5
• MDL Number: MFCD09027271
• PubChem SID: 162078330
• PubChem CID: 23537644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9594383
• LogD (pH = 7.4): 2.2459958
• Log P: 2.2519326
• Molar Refractivity: 47.488 cm^3
• Polarizability: 19.116419 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant