4-nitro-1H-pyrazole

HCID 16376CAS 2075-46-9

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cn[nH]c1
InChIKey: XORHNJQEWQGXCN-UHFFFAOYSA-N
Summenformel: C3H3N3O2
Durchschnittliche Molmasse: 113,08 g/mol
Monoisotopische Masse: 113,02252634

Namen und Bezeichner

Bevorzugter Name: 4-nitro-1H-pyrazole
IUPAC: 4-nitro-1H-pyrazole
Englischer Name: 4-Nitropyrazole
Summenformel: C3H3N3O2
Molmasse: 113.07

Namen und Synonyme

4-Nitro-1H-pyrazole4-NitropyrazoleRefChem:525841629-226-32075-46-91H-Pyrazole, 4-nitro-PYRAZOLE, 4-NITRO-4-nitropyrazolMFCD001596264-Nitro-1H-pyrazole, 97%SB35228SY005156

Weitere Namen anzeigen

AKOS B0014694-Notropyrazole4-nitro-pyrazolVITAS-BB TBB0006674-Nitropyrazole>TIMTEC-BB SBB000042

EN300-30405AF-625/00306041F2147-09324-NITROPYRRAZOLEBCP261624-NO2-pyrazole4-nitro-1H-pyrazol4-nitro-1-H-pyrazole

Datenbank-Bezeichner

CAS: 2075-46-9
PubChem CID: 16376
DTXSID: DTXSID10174827
EC Number: 629-226-3
Nikkaji: J461.864E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 74,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 99,2

Experimentelle und physikochemische Eigenschaften

LogP0.59

Physikochemische Eigenschaften

Schmelzpunkt: 160 · 160-164°C
Siedepunkt: 323 °C · 323°C(lit.)
Dichte: 1.552 · 1.552±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
pka: 9.63 · 9.63±0.50(Predicted)
Farbe: White
InChI: InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
InChIKey: XORHNJQEWQGXCN-UHFFFAOYSA-N
SMILES: N1C=C([N+]([O-])=O)C=N1
CAS Datenbank: 2075 · 2075-46-9(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-NO2-pyrazole(2075-46-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Danger

H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (89.8%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29331990
RTECS-Nr.: UQ7880000
risk_code: 22-41
hazard_code: Xi,Xn
safety_code: 26-39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Nitropyrazole, is a building block for the synthesis of various pharmaceutical compounds, including inhibitors, and therapeutic agents. It can be used for the synthesis of highly selective, brain-penetrant aminopyrazole LRRK2 Inhibitor, as a potentially viable treatment for Parkinson''s disease.