Diethyl (1-cyanoethyl)phosphonate

HCID 282103CAS 29668-61-9

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Grundinformationen

Standard-SMILES: CCOP(=O)(OCC)C(C)C#N
InChIKey: UMLWEPGSWQNXQX-UHFFFAOYSA-N
Summenformel: C7H14NO3P
Durchschnittliche Molmasse: 191,16 g/mol
Monoisotopische Masse: 191,07112994

Namen und Bezeichner

Bevorzugter Name: Diethyl (1-cyanoethyl)phosphonate
IUPAC: 2-diethoxyphosphorylpropanenitrile
Englischer Name: Diethyl (1-cyanoethyl)phosphonate
Summenformel: C7H14NO3P
Molmasse: 191.16

Namen und Synonyme

Diethyl (1-cyanoethyl)phosphonateDTXSID20300175RefChem:586989DTXCID20251310626-587-929668-61-9diethyl(1-cyanoethyl)phosphonate2-diethoxyphosphorylpropanenitrileMFCD01457302NSC 135193Phosphonic acid, P-(1-cyanoethyl)-, diethyl esterDiethyl (1-cyanoethyl)phosphonate, 97%

Weitere Namen anzeigen

Diethyl P-(1-cyanoethyl)phosphonate2-(Diethoxyphosphinyl)propanenitrileDiethyl (1-cyanoethyl)phosphonate 97%1-Cyanoethylphosphonic acid diethyl ester

diethyl 1-cyanoethylphosphonateNSC135193Phosphonic acid, (1-cyanoethyl)-, diethyl esterSCHEMBL1249302-(diethylphosphono)propionitrile2-diethoxyphosphoryl-propionitrilediethyl(1-cyanoethyl)-phosphonateUMLWEPGSWQNXQX-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 29668-61-9
PubChem CID: 282103
DTXSID: DTXSID20300175
EC Number: 626-587-9
Nikkaji: J410.642C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 59,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 12
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Siedepunkt: 140 · 140-141 °C11 mm Hg(lit.)
Dichte: 1.085 g/mL · 1.085 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.432(lit.)
Flammpunkt: 230 °F · >230 °F
Aggregatzustand: liquid
InChI: 1S/C7H14NO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h7H,4-5H2,1-3H3
InChIKey: UMLWEPGSWQNXQX-UHFFFAOYSA-N
SMILES: CCOP(=O)(OCC)C(C)C#N

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 2927
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1(a)
packing_group: II
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenNSC 135193 is an intermediate in the synthesis of 4-(1-Cyanoethyl)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (C979545), a component of the crude extract resulting from studies on the antifungal activity of Citrullus colocynthis against various plant pathogenic fungi.Oligomeric product in thermal polymerization of acrylonitrile/styrene system.