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

• ChemBase ID: 44722
• Molecular Formular: C3HBr2N3O2
• Molecular Mass: 270.86694
• Monoisotopic Mass: 268.84355029
• SMILES: c1(c(c([nH]n1)Br)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1c(Br)n[nH]c1Br
• InChI: InChI=1S/C3HBr2N3O2/c4-2-1(8(9)10)3(5)7-6-2/h(H,6,7)
• InChIKey: HUEFSFAVCVCTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104599-36-2
• MDL Number: MFCD09972275
• PubChem SID: 162049485
• PubChem CID: 13707994

CALCULATED PROPERTIES

• Acid pKa: 8.342382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6601882
• LogD (pH = 7.4): 1.6150494
• Log P: 1.6607968
• Molar Refractivity: 41.9357 cm^3
• Polarizability: 15.718583 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%