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

• ChemBase ID: 65864
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1(c(cc2c(c1)[nH]cn2)Br)C
• Canonical SMILES: Brc1cc2nc[nH]c2cc1C
• InChI: InChI=1S/C8H7BrN2/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2-4H,1H3,(H,10,11)
• InChIKey: ZQHHVSZEBVWTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-6-methyl-1H-1,3-benzodiazole
• Synonyms: 5-Bromo-6-methyl-1H-benzo[d]imidazole; 5-bromo-6-methyl-1h-benzimidazole

Database IDs

• CAS Number: 116106-16-2
• MDL Number: MFCD11846340
• PubChem SID: 162031603
• PubChem CID: 20784900

CALCULATED PROPERTIES

• Acid pKa: 12.398696
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1337428
• LogD (pH = 7.4): 2.5312035
• Log P: 2.541678
• Molar Refractivity: 47.6325 cm^3
• Polarizability: 19.119112 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%