3-Cyclopropyl-3-oxopropanenitrile

HCID 9812763CAS 118431-88-2

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Grundinformationen

Standard-SMILES: N#CCC(=O)C1CC1
InChIKey: SDARMQNRQJBGQE-UHFFFAOYSA-N
Summenformel: C6H7NO
Durchschnittliche Molmasse: 109,13 g/mol
Monoisotopische Masse: 109,05276384

Namen und Bezeichner

Bevorzugter Name: 3-Cyclopropyl-3-oxopropanenitrile
IUPAC: 3-cyclopropyl-3-oxopropanenitrile
Englischer Name: 3-Cyclopropyl-3-oxopropanenitrile
Summenformel: C6H7NO
Molmasse: 109.13

Namen und Synonyme

3-cyclopropyl-3-oxopropanenitrile118431-88-2DTXSID90431006RefChem:278852DTXCID70381838815-512-73-CYCLOPROPYL-3-OXO-PROPIONITRILEMFCD041143923-cyclopropyl-3-oxo-propanenitrile3-cyclopropyl-3-oxopropionitrilebeta-oxo-Cyclopropylpropanenitrile3-(Cyclopropyl)-3-oxopropanenitrile

Weitere Namen anzeigen

β-oxo-Cyclopropylpropanenitrileb-Oxo-cyclopropanepropanenitrileCyclopropanepropanenitrile, β-oxo-3-Cyclopropyl-3-oxopropanenitrile - [C12507]

AKOS007930918PB26127CS-11069EN300-346483-cycloprAM806869FT-0764946SCHEMBL752095

Datenbank-Bezeichner

CAS: 118431-88-2
PubChem CID: 9812763
DTXSID: DTXSID90431006
EC Number: 815-512-7
Nikkaji: J1.941.925H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Siedepunkt: 124 · 124-128 °C(Press: 21 Torr)
Dichte: 1.156 · 1.156±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 9.9 · 9.90±0.20(Predicted)
InChI: InChI=1S/C6H7NO/c7-4-3-6(8)5-1-2-5/h5H,1-3H2
InChIKey: SDARMQNRQJBGQE-UHFFFAOYSA-N
SMILES: C1(C(CC#N)=O)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Sicherheitsdaten

hs_code: 2926907090

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-cyclopropyl-3-oxopropanenitrile is used in the synthesis of novel 5-amino pyrazole derivatives against carcinogenesis present in breast cancer cell lines. Also aids in the structure based design and s ynthesis of N-pyrazole and N’thiazole urea inhibitors of MAP kinase p38α.