1-methyl-4-nitro-1H-pyrazole

HCID 19895

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 3994-50-1
Standard SMILES: Cn1cc([N+](=O)[O-])cn1
InChIKey: CZVJIVYLYOVBRP-UHFFFAOYSA-N
Molecular formula: C4H5N3O2
Average molar mass: 127.1 g/mol
Monoisotopic mass: 127.0381764

Names & identifiers

Preferred name: 1-methyl-4-nitro-1H-pyrazole
IUPAC: 1-methyl-4-nitropyrazole
English name: 1-METHYL-4-NITROPYRAZOLE
Molecular formula: C4H5N3O2
Molecular weight: 127.1

Names & synonyms

1-Methyl-4-nitro-1H-pyrazoleRefChem:434384870-931-21-Methyl-4-nitropyrazole3994-50-182208-47-71H-Pyrazole, 1-methyl-4-nitro-MFCD00464261PYRAZOLE, 1-METHYL-4-NITRO-1-Methyl-4-nitro-1H-pyrazole, radical ion(1-)AKOS000309399AKOS015922537

Show more names

-4-nitro-1H-pyrazoL

CS-W002627SY005889EN300-77101AMY46354-Nitro-1-methylpyrazoleFT-06796241-methyl-4-nitro-pyrazoleSCHEMBL742906

Database identifiers

CAS: 3994-50-1
PubChem CID: 19895
DTXSID: DTXSID60192990
EC Number: 870-931-2
Nikkaji: J542.832G

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 121

Physicochemical properties

Melting point: 91 · 91-92 °C
Boiling point: 244 ℃ · 244℃
Density: 1.44 · 1.44
Flash point: 102 ℃ · 102℃
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: -2.07 · -2.07±0.10(Predicted)
Appearance: White to light yellow Solid
InChI: InChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3
InChIKey: CZVJIVYLYOVBRP-UHFFFAOYSA-N
SMILES: N1(C)C=C([N+]([O-])=O)C=N1
CAS DataBase Reference: 3994 · 3994-50-1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 2933199090 · 2933199090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.