Diethyl-(2-cyanoethyl)phosphonat

Diethyl (2-cyanoethyl)phosphonate

HCID 82369CAS 10123-62-3

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Grundinformationen

Standard-SMILES: CCOP(=O)(CCC#N)OCC
InChIKey: LDOZIDLMPNCNDI-UHFFFAOYSA-N
Summenformel: C7H14NO3P
Durchschnittliche Molmasse: 191,16 g/mol
Monoisotopische Masse: 191,07113031

Namen und Bezeichner

Bevorzugter Name: Diethyl (2-cyanoethyl)phosphonate
IUPAC: 3-diethoxyphosphorylpropanenitrile
Lokaler Name: Diethyl-(2-cyanoethyl)phosphonat
Englischer Name: DIETHYL (2-CYANOETHYL)PHOSPHONATE 95
Summenformel: C7H14NO3P
Molmasse: 191.16

Namen und Synonyme

Diethyl (2-cyanoethyl)phosphonateDiethyl 2-cyanoethanephosphonateNSC 43781NSC 74863Phosphonic acid, (2-cyanoethyl)-, diethyl ester2-Cyanoethanephosphonic acid diethyl esterAI3-16155EINECS 233-327-4beta-(Diethoxyphosphinyl)propionitrileEthanephosphonic acid, 2-cyano-, diethyl esterBRN 1775584DTXSID80143803

Weitere Namen anzeigen

Diethyl 2-cyanoethanephosphona3-(Diethylphosphono)propionitrileDIETHYL (2-CYANOETHYL)PHOSPHONATE 95

4-04-00-03620 (Beilstein Handbook Reference)RefChem:133367DTXCID0066294233-327-410123-62-33-diethoxyphosphorylpropanenitrilePhosphonic acid, P-(2-cyanoethyl)-, diethyl esterMFCD00013825

Datenbank-Bezeichner

CAS: 10123-62-3
PubChem CID: 82369
DTXSID: DTXSID80143803
EC Number: 233-327-4
Nikkaji: J43.004H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 59,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 12
Formalladung: 0
Komplexität: 198

Physikochemische Eigenschaften

Siedepunkt: 110 °C/0.1 · 110 °C/0.1 mmHg (lit.)
Dichte: 1.08 g/mL · 1.08 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.4380(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Store at room temperature
InChI: 1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3
InChIKey: LDOZIDLMPNCNDI-UHFFFAOYSA-N
SMILES: CCOP(=O)(CCC#N)OCC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

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, 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.；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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
RTECS-Nr.: KI6650000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenDiethyl (2-cyanoethyl)phosphonate, is a useful reactant used in various chemical synthesis such as in synthesis of lipophilic oxoamides with activity against phospholipase A2, Triose phosphate isomerase of muscle inhibitors, and also in base-catalyzed stereospecific anti-Markovnikov addition.