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

• ChemBase ID: 80551
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: [nH]1c2ccccc2nc1Br
• Canonical SMILES: Brc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H5BrN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
• InChIKey: PHPYXVIHDRDPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-bromo-1H-1,3-benzodiazole
• Synonyms: 2-Bromo-1H-benzimidazole; 2-Bromobenzimidazole; 2-Bromobenzimidazole; 2-Bromobenzimidazole; 2-Bromo-1H-benzo[d]imidazole; 2-Bromo-1H-benzimidazole; 2-溴苯并咪唑; 2-溴-1H-苯并[d]咪唑; 2-溴-1H-苯并咪唑

Database IDs

• CAS Number: 54624-57-6
• MDL Number: MFCD00160009
• PubChem SID: 162067671
• PubChem CID: 2776281

CALCULATED PROPERTIES

• Acid pKa: 9.969113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3182952
• LogD (pH = 7.4): 2.3224783
• Log P: 2.3235712
• Molar Refractivity: 42.5933 cm^3
• Polarizability: 17.46953 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: >300°C (dec.); 191-196 °C; 195-201°C; 200-208°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338

Product Information

• Purity: 96%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 703826

Packaging
1 g in glass bottle

Toronto Research Chemicals - B680175

2-Bromo-1H-benzimidazole is a 2-bromo substituted benzimidazole used in the preparation of benzimidazole nucleosides as antiviral agents.

REFERENCES

• Budow, S. et al.: ARKIVOC, 2009, 225 (2008)