1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid

HCID 592623CAS 92534-69-5

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Grundinformationen

Standard-SMILES: Cn1ncc([N+](=O)[O-])c1C(=O)O
InChIKey: ANGMMUPJSXUXGY-UHFFFAOYSA-N
Summenformel: C5H5N3O4
Durchschnittliche Molmasse: 171,11 g/mol
Monoisotopische Masse: 171,02800564

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid
IUPAC: 1-methyl-4-nitropyrazole-5-carboxylic acid
Englischer Name: 2-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid
Summenformel: C5H5N3O4
Molmasse: 171.11

Namen und Synonyme

1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid92534-69-5DTXSID50343838RefChem:434387DTXCID30294915673-168-12-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid2-methyl-4-nitropyrazole-3-carboxylic acid1-Methyl-4-nitro-5-pyrazolecarboxylic acidMFCD002227382-Methyl-4-nitro-2H-pyrazole-3-carboxylicacid1-methyl-4-nitropyrazole-5-carboxylic acid

Weitere Namen anzeigen

AKOS B000133TIMTEC-BB SBB000165ART-CHEM-BB B0001331-methyl-4-nitro-1H-pyrazole-5-carboxylate2-Methyl-4-nitro-2H-pyrazol-3-carboxylic acid

1H-Pyrazole-5-carboxylic acid, 1-methyl-4-nitro-2-Methyl-4-nitro-pyrazole-3-carboxylic acidCambridge id 5182765Oprea1_602789CHEMBL394437SCHEMBL3998201ALBB-004723BBL013078

Datenbank-Bezeichner

CAS: 92534-69-5
PubChem CID: 592623
DTXSID: DTXSID50343838
ChEMBL: CHEMBL394437
EC Number: 673-168-1
Nikkaji: J944.305C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 101 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 213

Physikochemische Eigenschaften

Schmelzpunkt: 160 · 160-161°C
Siedepunkt: 399 · 399.0±27.0 °C(Predicted)
Dichte: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.1 · 2.10±0.50(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+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.