4-bromo-1H-1,3-benzodiazole

• ChemBase ID: 68443
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1nc2c([nH]1)cccc2Br
• Canonical SMILES: Brc1cccc2c1nc[nH]2
• InChI: InChI=1S/C7H5BrN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: MUQFMGBYYAOIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-bromo-1H-1,3-benzodiazole
• Synonyms: 4-Bromo-1H-benzoimidazole; 4-Bromo-1H-benzimidazole

Database IDs

• CAS Number: 83741-35-9
• MDL Number: MFCD09754164
• PubChem SID: 162034174
• PubChem CID: 11252584

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.0264525
• Log P: 2.0282567
• Molar Refractivity: 42.5913 cm^3
• Polarizability: 17.376375 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.949974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9091412

PROPERTIES

Physical Property

• Melting Point: 166-168°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%