Ethyl-2-(triphenylphosphoranyliden)propionat

Ethyl 2-(triphenylphosphoranylidene)propionate

HCID 79792CAS 5717-37-3

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Grundinformationen

Standard-SMILES: CCOC(=O)C(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: KZENFXVDPUMQOE-UHFFFAOYSA-N
Summenformel: C23H23O2P
Durchschnittliche Molmasse: 362,4 g/mol
Monoisotopische Masse: 362,14356661

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-(triphenylphosphoranylidene)propionate
IUPAC: ethyl 2-(triphenyl-λ5-phosphanylidene)propanoate
Lokaler Name: Ethyl-2-(triphenylphosphoranyliden)propionat
Englischer Name: Ethyl 2-(triphenylphosphoranylidene)propionate
Summenformel: C23H23O2P
Molmasse: 362.4

Namen und Synonyme

5717-37-3Ethyl 2-(triphenylphosphoranylidene)propionateEthyl 2-(triphenylphosphoranylidene)propanoate(Carbethoxyethylidene)triphenylphosphoraneEthyl 2-(triphenyl-lambda5-phosphanylidene)propanoatePropanoic acid, 2-(triphenylphosphoranylidene)-, ethyl ester1-(Ethoxycarbonyl)ethylidenetriphenylphosphoraneEINECS 227-215-4(Carbethoxyethylidine)triphenylphosphorane1-CarboethoxyethylidenetriphenylphosphoraneDTXSID202058181-Ethoxycarbonyl-ethyliden-phosphoran

Weitere Namen anzeigen

CEETPP1-CARBOETHOXYETHYLIDENE TRIPHENYLPHOSPHORANECEYAURORA KA-4803idene)triphenyL(CarbethoxyethyLLABOTEST-BB LT00454031Sacubitril Impurity 81Ethoxyl-ethyl-triphenylphosphine

NSC 76468Propionic acid, 2-(triphenylphosphoranylidene)-, ethyl esterPropanoic acid, 2-triphenylphosphoranylidene-, ethyl esterRefChem:138557DTXCID50128309227-215-4KZENFXVDPUMQOE-UHFFFAOYSA-N(1-Ethoxycarbonylethylidene)triphenylphosphorane

Datenbank-Bezeichner

CAS: 5717-37-3
PubChem CID: 79792
DTXSID: DTXSID20205818
UNII: CN2HY6C9MT
EC Number: 227-215-4
Nikkaji: J225.111F、J728.504C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 6
Schwere Atome: 26
Formalladung: 0
Komplexität: 454

Physikochemische Eigenschaften

Schmelzpunkt: 158 · 158-162 °C (lit.)
Siedepunkt: 497.2 · 497.2±28.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
Farbe: Yellow
Wasserlöslichkeit: Soluble in water.
BRN: 757112 · 757112
InChI: InChI=1S/C23H23O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,3H2,1-2H3
InChIKey: KZENFXVDPUMQOE-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C
CAS Datenbank: 5717 · 5717-37-3(CAS DataBase Reference)
NIST chemische Informationen: 2 · Propanoic acid, 2-(triphenylphosphoranylidene)-, ethyl ester(5717-37-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29319090
risk_code: 36/37/38-25
hazard_code: T
safety_code: 45-37/39-26
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(1-Ethoxycarbonylethylidene)triphenylphosphorane is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals. Its also a Horner-Wadsworth-Emmons reagent. It can be used for olefination. It can also be utilized for the synthesis of more complex compounds, such as (29S,37S)-isomer of malevamide E, a potent ion-channel inhibitor.