Antipyric acid

HCID 246564

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Grundinformationen

CAS: 83-10-3
Standard-SMILES: Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIKey: DHFYEFAILLBNHD-UHFFFAOYSA-N
Summenformel: C12H12N2O3
Durchschnittliche Molmasse: 232,23 g/mol
Monoisotopische Masse: 232,08479224

Namen und Bezeichner

Bevorzugter Name: Antipyric acid
IUPAC: 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylic acid
Englischer Name: Antipyrinecarboxylic acid
Summenformel: C12H12N2O3
Molmasse: 232.24

Namen und Synonyme

83-10-3Antipyric acid4-Antipyrinecarboxylic acidDTXSID502892071H-Pyrazole-4-carboxylic acid, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-RefChem:113239DTXCID50240353DHFYEFAILLBNHD-UHFFFAOYSA-N1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylic acidMFCD00020785ANTIPYRINECARBOXYLIC ACID

Weitere Namen anzeigen

112688NSC 59834RARECHEM AL BE 06631,5-dimethyl-3-oxo-2-phenyl-4-pyrazolecarboxylic acid1,5-dimethyl-3-oxo-2-phenyl-pyrazole-4-carboxylic acid3-keto-1,5-dimethyl-2-phenyl-pyrazole-4-carboxylic acid

SCHEMBL1977361,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylicacidF505152,3-Dimethyl-1-phenyl-3-pyrazolin-5-one-4-carboxylic acid1H-Pyrazole-4-carboxylic acid,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid #1,5-Dimethyl-3-oxo-2-phen2,3-dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-carboxylic acid

Datenbank-Bezeichner

CAS: 83-10-3
PubChem CID: 246564
DTXSID: DTXSID50289207
EC Number: 635-123-4
Nikkaji: J1.429.794D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 60,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 383

Physikochemische Eigenschaften

Schmelzpunkt: 214 °C · 214 °C
Siedepunkt: 363 · 363.0±52.0 °C(Predicted)
Dichte: 1.342 · 1.342±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.47 · 6.47±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.