3-Cyclopentyl-3-oxopropanenitrile

HCID 13592118

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Grundinformationen

CAS: 95882-33-0
Standard-SMILES: N#CCC(=O)C1CCCC1
InChIKey: FOCJXECLIBAZSA-UHFFFAOYSA-N
Summenformel: C8H11NO
Durchschnittliche Molmasse: 137,18 g/mol
Monoisotopische Masse: 137,08406397

Namen und Bezeichner

Bevorzugter Name: 3-Cyclopentyl-3-oxopropanenitrile
IUPAC: 3-cyclopentyl-3-oxopropanenitrile
Englischer Name: 3-Cyclopentyl-3-oxo-propionitrile
Summenformel: C8H11NO
Molmasse: 137.18

Namen und Synonyme

3-cyclopentyl-3-oxopropanenitrile95882-33-0DTXSID50544560RefChem:500873DTXCID90495345829-722-13-CYCLOPENTYL-3-OXO-PROPIONITRILEMFCD041143913-cyclopentyl-3-oxopropionitrile3-cyclopentyl-3-oxo-propanenitrileSCHEMBL57349935XBB3YB25

Weitere Namen anzeigen

Ruxolitinib Impurity 182β-Oxo-cyclopentanepropanenitrileb-Oxo-cyclopentanepropanenitrileCyclopentanepropanenitrile, β-oxo-Cyclopentanepropanenitrile, .beta.-oxo-3-Cyclopentyl-3-oxo-propionitrile - C10418

CHEMBL4593178beta-OxocyclopentanepropanenitrileFOCJXECLIBAZSA-UHFFFAOYSA-NAKOS009236565FC51977PB32362SY042272WS-01519

Datenbank-Bezeichner

CAS: 95882-33-0
PubChem CID: 13592118
DTXSID: DTXSID50544560
ChEMBL: CHEMBL4593178
UNII: 35XBB3YB25
EC Number: 829-722-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 171

Physikochemische Eigenschaften

Siedepunkt: 229.5 · 229.5±13.0 °C(Predicted)
Dichte: 1.056 · 1.056±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 9.77 · 9.77±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.