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

• ChemBase ID: 101281
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: n1c2cc(ccc2[nH]c1)Br
• Canonical SMILES: Brc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: GEDVWGDBMPJNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-1,3-benzodiazole; 6-bromo-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-1H-1,3-benzodiazole; 5-bromo-3H-1,3-benzodiazole
• Synonyms: 5-bromo-1H-benzimidazole; 6-Bromo-1H-benzo[d]imidazole; 6-Bromo-1H-benzimidazole; 6-bromo-1H-benzimidazole; 6-溴-1H-苯并[d]咪唑; 6-溴-1H-苯并咪唑

Database IDs

• CAS Number: 4887-88-1
• MDL Number: MFCD00160001; MFCD00460014
• PubChem SID: 162087059
• PubChem CID: 785299

CALCULATED PROPERTIES

• Acid pKa: 12.156257
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7313399
• LogD (pH = 7.4): 2.0221725
• Log P: 2.0282567
• Molar Refractivity: 42.5913 cm^3
• Polarizability: 17.368023 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C
• Partition Coefficient: 2.123

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H5BrN2

DETAILS

Sigma Aldrich - 702188

Packaging
1, 5 g in glass bottle