4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetonitrile

HCID 23499845

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Grundinformationen

CAS: 169280-06-2
Standard-SMILES: CC(C)(C#N)c1ccc(C(=O)C2CC2)cc1
InChIKey: OEGDIOHJCJQYBA-UHFFFAOYSA-N
Summenformel: C14H15NO
Durchschnittliche Molmasse: 213,27 g/mol
Monoisotopische Masse: 213,1153641

Namen und Bezeichner

Bevorzugter Name: 4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetonitrile
IUPAC: 2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanenitrile

Namen und Synonyme

169280-06-2RefChem:2887724-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetonitrile2-(4-(Cyclopropanecarbonyl)phenyl)-2-methylpropanenitrile2-(4-cyclopropanecarbonyl-phenyl)-2-methylpropionitrile2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanenitrileSCHEMBL3673731OEGDIOHJCJQYBA-UHFFFAOYSA-NDTXSID3012051852-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionitrile4-(Cyclopropylcarbonyl)-alpha,alpha-Dimethylphenylacetonitrile4-(Cyclopropylcarbonyl)-I+/-,I+/--dimethylbenzeneacetonitrile

Datenbank-Bezeichner

CAS: 169280-06-2
PubChem CID: 23499845
DTXSID: DTXSID301205185
EC Number: 812-121-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 40,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 324

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 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.