5-bromo-2-chloro-1H-1,3-benzodiazole

• ChemBase ID: 39940
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: n1c([nH]c2c1cc(cc2)Br)Cl
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)Cl
• InChI: InChI=1S/C7H4BrClN2/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H,10,11)
• InChIKey: QVVZVWKGWGFUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-2-chloro-1H-1,3-benzodiazole
• Synonyms: 5-Bromo-2-chloro-1H-benzimidazole; 5-Bromo-2-chloro-1H-1,3-benzimidazole

Database IDs

• CAS Number: 683240-76-8
• MDL Number: MFCD04128987
• PubChem SID: 161003247
• PubChem CID: 11615568

CALCULATED PROPERTIES

• Acid pKa: 9.337541
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9405541
• LogD (pH = 7.4): 2.9378781
• Log P: 2.942271
• Molar Refractivity: 47.6172 cm^3
• Polarizability: 19.40283 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 213 °C; 212-213°C

Safety Information

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

Product Information

• Purity: >85%