Ethylphenylcyanacetat

Ethyl phenylcyanoacetate

HCID 95298CAS 4553-07-5

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Grundinformationen

Standard-SMILES: CCOC(=O)C(C#N)c1ccccc1
InChIKey: SXIRJEDGTAKGKU-UHFFFAOYSA-N
Summenformel: C11H11NO2
Durchschnittliche Molmasse: 189,21 g/mol
Monoisotopische Masse: 189,07897859

Überblick

Ethyl phenylcyanoacetate is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is an ethyl ester and an alpha-substituted cyanoacetate ester.

Namen und Bezeichner

Bevorzugter Name: Ethyl phenylcyanoacetate
IUPAC: ethyl 2-cyano-2-phenylacetate
Lokaler Name: Ethylphenylcyanacetat
Englischer Name: Ethyl phenylcyanoacetate
Summenformel: C11H11NO2
Molmasse: 189.21

Namen und Synonyme

Ethyl phenylcyanoacetateEthyl 2-cyano-2-phenylacetatePhenylcyanoacetic acid ethyl esterEthyl alpha-cyanophenylacetateethyl cyano(phenyl)acetateEthyl alpha-cyano-alpha-phenylacetatealpha-cyanobenzeneacetic acid, ethyl esterAI3-05831CHEBI:51926NSC 362DTXSID101032223EINECS 224-921-4

Weitere Namen anzeigen

RARECHEM AK ML 0109PhenylethylcyanoacetamideEthylPhenylcyanoacetate>Ethylphenylcyanoacetate,98%Ethyl phenylcyanoacetate 95%Ethyl phenylcyanoacetate,97%Ethylphenylcyanoaceicacidester

RefChem:596374DTXCID401517232224-921-44553-07-5Ethyl cyanophenylacetateMFCD00001866Benzeneacetic acid, alpha-cyano-, ethyl esterethyl-2-phenylcyanoacetate

Datenbank-Bezeichner

CAS: 4553-07-5
PubChem CID: 95298
DTXSID: DTXSID101032223
ChEBI: CHEBI:51926
UNII: WJ2Z34X5XM
EC Number: 224-921-4
Nikkaji: J122.038A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 50,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 235

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-116 °C
Siedepunkt: 275 °C · 275 °C (lit.)
Dichte: 1.09 g/mL · 1.09 g/mL at 25 °C (lit.)
Brechungsindex: 1.5033 · 1.5033-1.5053
Flammpunkt: 110 °C · >110°C
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform, DMSO, Methanol (Slightly)
Aggregatzustand: Liquid
Farbe: Clear colorless to light yellow
BRN: 611232 · 611232
InChI: 1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey: SXIRJEDGTAKGKU-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C#N)c1ccccc1
CAS Datenbank: 4553 · 4553-07-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN3276
hs_code: 29269095
risk_code: 20/21-36/37/38-20/21/22
hazard_code: Xn
safety_code: 23-37/39-26
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenEthyl phenylcyanoacetateis a reagent used for the asymmetric synthesis of(-)-manzacidin A.It is also a useful reagent for C-C bond formation by conjugate additions with vinyl sulfones.