Ethylphenylcyanacetat
Ethyl phenylcyanoacetate
Grundinformationen
- CAS
4553-07-5- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 50,1 Ų
- 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
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Ergänzende Hinweise
DefinitionChEBI: An alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent.
Zugehörige Reaktionen
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