4,5-dibromo-3-nitro-1H-pyrazole

• ChemBase ID: 65770
• Molecular Formular: C3HBr2N3O2
• Molecular Mass: 270.86694
• Monoisotopic Mass: 268.84355029
• SMILES: [N+](=O)(c1n[nH]c(c1Br)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]c(c1Br)Br
• InChI: InChI=1S/C3HBr2N3O2/c4-1-2(5)6-7-3(1)8(9)10/h(H,6,7)
• InChIKey: OXDUHJKOCRBBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-3-nitro-1H-pyrazole
• IUPAC Traditional name: 3,4-dibromo-5-nitro-2H-pyrazole
• Synonyms: 4,5-Dibromo-3-nitro-1H-pyrazole

Database IDs

• CAS Number: 104599-37-3
• MDL Number: MFCD22199260
• PubChem SID: 162031509
• PubChem CID: 13707997

CALCULATED PROPERTIES

• Acid pKa: 7.897807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0480406
• LogD (pH = 7.4): 1.933235
• Log P: 2.0497322
• Molar Refractivity: 42.4112 cm^3
• Polarizability: 15.682294 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 326°C
• Density: 2.419

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%