(1-Ethoxyethyliden)malononitril

(1-Ethoxyethylidene)malononitrile

HCID 79450CAS 5417-82-3

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Grundinformationen

Standard-SMILES: CCOC(C)=C(C#N)C#N
InChIKey: BOSVWXDDFBSSIZ-UHFFFAOYSA-N
Summenformel: C7H8N2O
Durchschnittliche Molmasse: 136,15 g/mol
Monoisotopische Masse: 136,06366288

Namen und Bezeichner

Bevorzugter Name: (1-Ethoxyethylidene)malononitrile
IUPAC: 2-(1-ethoxyethylidene)propanedinitrile
Lokaler Name: (1-Ethoxyethyliden)malononitril
Englischer Name: (1-Ethoxyethylidene)malononitrile
Summenformel: C7H8N2O
Molmasse: 136.15

Namen und Synonyme

5417-82-3(1-Ethoxyethylidene)malononitrile2-(1-ethoxyethylidene)propanedinitrilePropanedinitrile, (1-ethoxyethylidene)-(1-Ethoxyethylidene)propanedinitrileDG9PY6W3QKEINECS 226-521-5NSC 11585BRN 0906913Propanedinitrile, 2-(1-ethoxyethylidene)-NSC-11585DTXSID1063855

Weitere Namen anzeigen

(1-Ethoxyethylidene)Malonitrile(1-ethoxyethylidene)-malononitril1-CYANO-2-ETHOXY-1-PROPENYL CYANIDE2-Cyano-3-ethoxy-3-Methylacrylonitrileα-Cyano-β-methyl-β-ethoxyacrylonitrile

4-03-00-01196 (Beilstein Handbook Reference)RefChem:68123DTXCID8041616Malononitrile, (1-ethoxyethylidene)-(6CI,7CI,8CI)226-521-5InChI=1/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H2-(1-Ethoxyethylidene)malononitrile1-Ethoxyethylidenemalononitrile

Datenbank-Bezeichner

CAS: 5417-82-3
PubChem CID: 79450
DTXSID: DTXSID1063855
UNII: DG9PY6W3QK
EC Number: 226-521-5
Nikkaji: J217.994F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 56,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 90 · 90-92 °C(lit.)
Siedepunkt: 250.42 °C · 250.42°C (rough estimate)
Dichte: 1.1778 · 1.1778 (rough estimate)
Brechungsindex: 1.5769 · 1.5769 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, Dichloromethane
Aggregatzustand: Crystalline Powder and Chunks
Farbe: White to beige
InChI: InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3
InChIKey: BOSVWXDDFBSSIZ-UHFFFAOYSA-N
SMILES: C(#N)/C(=C(/OCC)\C)/C#N
CAS Datenbank: 5417 · 5417-82-3(CAS DataBase Reference)
EPA chemische Informationen: Propanedinitrile, (1-ethoxyethylidene)- (5417-82-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.6%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Propanedinitrile, (1-ethoxyethylidene)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3439 6.1/PG 3
hs_code: 29269090
RTECS-Nr.: TY1510000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-28-36/37/39-45
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropanedinitrile, 2-(1-ethoxyethylidene)-: ACTIVE

Anwendungen

Verwenden(1-Ethoxyethylidene)malononitrile was used in the synthesis of benzyl 5-amino-4-cyano-3-methyl-1H pyrazole-1-carboxylate and 2-amino-6-mercaptopyridine-3,5-dicarbonitrile derivatives.