5-bromo-1-methyl-4-nitro-1H-pyrazole

HCID 1279587

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Basic information

CAS: 89607-13-6
Standard SMILES: Cn1ncc([N+](=O)[O-])c1Br
InChIKey: KCQAFBHIKMXFNB-UHFFFAOYSA-N
Molecular formula: C4H4BrN3O2
Average molar mass: 206 g/mol
Monoisotopic mass: 204.94868847

Names & identifiers

Preferred name: 5-bromo-1-methyl-4-nitro-1H-pyrazole
IUPAC: 5-bromo-1-methyl-4-nitropyrazole
English name: 1H-Pyrazole, 5-broMo-1-Methyl-4-nitro-
Molecular formula: C4H4BrN3O2
Molecular weight: 206

Names & synonyms

5-bromo-1-methyl-4-nitro-1H-pyrazole89607-13-6DTXSID70361599RefChem:301446DTXCID303126481H-Pyrazole, 5-bromo-1-methyl-4-nitro-5-bromo-1-methyl-4-nitropyrazoleMFCD001950445-Bromo-1-methyl-4-nitro-pyrazoleSCHEMBL14800866KCQAFBHIKMXFNB-UHFFFAOYSA-NPDA60713

Show more names

CS1077STK342371AKOS003278131CCG-321678DS-7352AC-31214DA-37914ST008474

Database identifiers

CAS: 89607-13-6
PubChem CID: 1279587
DTXSID: DTXSID70361599

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 148

Physicochemical properties

Melting point: 90 · 90-92 °C(Solv: water (7732-18-5); ethanol (64-17-5)(1:1))
Boiling point: 263.5 · 263.5±20.0 °C(Predicted)
Density: 2.04 · 2.04±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -3.31 · -3.31±0.10(Predicted)
Appearance: Light yellow to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
HS Code: 2933199090 · 2933199090