2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-carbaldehyd

2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde

HCID 70371

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Grundinformationen

CAS: 950-81-2
Standard-SMILES: Cc1c(C=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QFYZFYDOEJZMDX-UHFFFAOYSA-N
Summenformel: C12H12N2O2
Durchschnittliche Molmasse: 216,24 g/mol
Monoisotopische Masse: 216,08987762

Überblick

4-Formyl-antipyrine is a member of pyrazoles and a ring assembly.

Namen und Bezeichner

Bevorzugter Name: 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
Lokaler Name: 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-carbaldehyd
Englischer Name: 4-ANTIPYRINECARBOXALDEHYDE
Summenformel: C12H12N2O2
Molmasse: 216.24

Namen und Synonyme

950-81-24-Formylantipyrine4-Formyl-antipyrineEINECS 213-452-0NSC 604082,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehydeDTXSID10241720RefChem:442191DTXCID40164211213-452-01,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde4-Antipyrinecarboxaldehyde

Weitere Namen anzeigen

2,3-DiMethyl-4-forMyl-1-phenyl-5-pyrazoloneFebranineAntipyrinaldehydTIMTEC-BB SBB000559Antipyrine, 4-formyl-LABOTEST-BB LT000803921H-Pyrazole-4-carboxaldeSialyllactose Impurity 5

Antipyraldehyde1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehydeMFCD000031444-Formyl Antipyrine1H-Pyrazole-4-carboxaldehyde, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-NSC-60408AKOS001482867

Datenbank-Bezeichner

CAS: 950-81-2
PubChem CID: 70371
DTXSID: DTXSID10241720
ChEMBL: CHEMBL1705468
ChEBI: CHEBI:177038
UNII: Y9E78M8HLW
EC Number: 213-452-0
Nikkaji: J298.557H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 40,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 343

Physikochemische Eigenschaften

Schmelzpunkt: 162 · 162-165 °C (lit.)
Siedepunkt: 334.8 · 334.8±52.0 °C(Predicted)
Dichte: 1.292 · 1.292±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: -1.39 · -1.39±0.60(Predicted)
Aggregatzustand: crystalline powder
Farbe: Off white
Kosmetik-Inhaltsstoffe Funktionen: HAIR DYEING
InChI: 1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey: QFYZFYDOEJZMDX-UHFFFAOYSA-N
SMILES: [H]C(=O)C1=C(C)N(C)N(c2ccccc2)C1=O
CAS Datenbank: 950 · 950-81-2(CAS DataBase Reference)

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.