Ethyl-(triphenylphosphoranyliden)acetat

Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester

HCID 70670CAS 1099-45-2

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Grundinformationen

Standard-SMILES: CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: IIHPVYJPDKJYOU-UHFFFAOYSA-N
Summenformel: C22H21O2P
Durchschnittliche Molmasse: 348,4 g/mol
Monoisotopische Masse: 348,12791654

Namen und Bezeichner

Bevorzugter Name: Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
IUPAC: ethyl 2-(triphenyl-λ5-phosphanylidene)acetate
Lokaler Name: Ethyl-(triphenylphosphoranyliden)acetat
Englischer Name: Ethyl (triphenylphosphoranylidene)acetate
Summenformel: C22H21O2P
Molmasse: 348.37

Namen und Synonyme

Ethyl (triphenylphosphoranylidene)acetate(Carbethoxymethylene)triphenylphosphorane(Ethoxycarbonylmethylene)triphenylphosphoraneNSC 72406Phosphorane, (carboxymethylene)triphenyl-, ethyl esterEINECS 214-151-7Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester((Ethoxycarbonyl)ethylidene)triphenylphosphorane[(Ethoxycarbonyl)ethylidene]triphenylphosphoraneRefChem:552121Acetic acid, (triphenylphosphoranylidene), ethyl esterPhosphorane, (carboxymethylene)triphenyl, ethyl ester

Weitere Namen anzeigen

CEMTPP(triphenylphosphoranylidene)acetateEthoxyformylmethylene triphenylphosphine(CARBOETHOXYMETHYLENE)TRIPHENYLPHOSPHORANEEMYene)triphenyLAURORA KA-1176

Acetic acid, 2(triphenylphosphoranylidene), ethyl ester214-151-7InChI=1/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H1099-45-2Ethyl 2-(triphenylphosphoranylidene)acetateTriphenylcarbethoxymethylenephosphoraneAcetic acid, (triphenylphosphoranylidene)-, ethyl esterMFCD00009183

Datenbank-Bezeichner

CAS: 1099-45-2
PubChem CID: 70670
DTXSID: DTXSID7061485
UNII: WX75SQL8ZF
EC Number: 214-151-7
Nikkaji: J217.213E

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: 25
Formalladung: 0
Komplexität: 414

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Phosphorus Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-130 °C (lit.)
Siedepunkt: 490.4 · 490.4±28.0 °C(Predicted)
Dichte: 1.086 g/cm3 · 1.086 g/cm3
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform, THF
Aggregatzustand: Powder
Farbe: White to light yellow
Wasserlöslichkeit: Insoluble
BRN: 754639 · 754639
InChI: InChI=1S/C22H21O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
InChIKey: IIHPVYJPDKJYOU-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CAS Datenbank: 1099 · 1099-45-2(CAS DataBase Reference)
EPA chemische Informationen: Acetic acid, (triphenylphosphoranylidene)-, ethyl ester (1099-45-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

Danger

H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.