5-bromo-2,1,3-benzoxadiazole

• ChemBase ID: 68409
• Molecular Formular: C6H3BrN2O
• Molecular Mass: 199.00482
• Monoisotopic Mass: 197.94287473
• SMILES: o1nc2c(n1)cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)non2
• InChI: InChI=1S/C6H3BrN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
• InChIKey: ZWDFFESFCIACQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-bromo-2,1,3-benzoxadiazole
• Synonyms: 5-Bromobenzo[c][1,2,5]oxadiazole; 5-Bromobenzofurazan; 5-Bromo-2,1,3-benzoxadiazole; 5-Bromo-2,1,3-benzoxadiazole; 5-Bromobenzofurazan; 5-溴苯并氧杂二唑

Database IDs

• CAS Number: 51376-06-8
• MDL Number: MFCD02682026
• PubChem SID: 162034140
• PubChem CID: 2776298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0920212
• LogD (pH = 7.4): 2.0920212
• Log P: 2.0920212
• Molar Refractivity: 39.7576 cm^3
• Polarizability: 15.838934 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95+%; 97%