Fumaronitril

Fumaronitrile

HCID 637930CAS 764-42-1

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Grundinformationen

Standard-SMILES: N#C/C=C/C#N
InChIKey: KYPOHTVBFVELTG-OWOJBTEDSA-N
Summenformel: C4H2N2
Durchschnittliche Molmasse: 78,07 g/mol
Monoisotopische Masse: 78,02179807

Namen und Bezeichner

Bevorzugter Name: Fumaronitrile
IUPAC: (E)-but-2-enedinitrile
Lokaler Name: Fumaronitril
Englischer Name: Fumaronitrile
Summenformel: C4H2N2
Molmasse: 78.07

Namen und Synonyme

FUMARONITRILE764-42-1FumarodinitrileFurmaronitrileFumaric nitriletrans-1,2-Dicyanoethylene2-Butenedinitrile, (E)-trans-1,2-DicyanoetheneFumaric acid dinitrile(E)-1,2-DicyanoethyleneFumarsaeuredinitrilDTXSID7025342

Weitere Namen anzeigen

NSC 17555(E)-CH(CN)CH(CN)Fumaronitrile>Fumaric dinitrileFumaronitrile 98%But-2-enedinitrile

(2E)-2-ButenedinitrileDTXCID105342RefChem:141653212-122-3(E)-but-2-enedinitrile2-Butenedinitrile, (2E)-(2E)-but-2-enedinitrileMFCD00001928

Datenbank-Bezeichner

CAS: 764-42-1
PubChem CID: 637930
DTXSID: DTXSID7025342
ChEMBL: CHEMBL1451833
EC Number: 212-122-3
Nikkaji: J35.154G、J707.802A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 47,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 119

Physikochemische Eigenschaften

Schmelzpunkt: 93 · 93-95 °C (lit.)
Siedepunkt: 186 °C · 186 °C (lit.)
Dichte: 1.249 g/cm3 · 1.249 g/cm3 (20 ºC)
Brechungsindex: 1.492 · 1.4920 (589.3 nm 20℃)
Flammpunkt: 186 °C · 186°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 50 · ethanol: soluble50 (mg/mL; colorless to yellow)
Aggregatzustand: Crystals
Farbe: White
BRN: 969245 · 969245
Stabilität: Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, strong reducing agents.
InChI: InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
InChIKey: KYPOHTVBFVELTG-OWOJBTEDSA-N
SMILES: C(#N)/C=C/C#N
CAS Datenbank: 764 · 764-42-1(CAS DataBase Reference)
EPA chemische Informationen: Fumaronitrile (764-42-1)

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3439 6.1/PG 3
hs_code: 29269090
RTECS-Nr.: LT2300000
risk_code: 23/25
hazard_code: T
safety_code: 36/37/39-45
hazard_class: 6.1
packing_group: II
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenFumaronitrile is useful as intermediates in the production of pharmaceuticals, industrial chemicals and various other useful compounds and as a starting monomer for polymer synthesis. It is the optimal candidate to present excellent flame-retardant effect by forming a SN-like structure after polymerization. More importantly, with the reaction of unsaturated bond, free nitrile groups are anchored in the polymer chains and the spontaneous reaction with Li anode is therefore inhibited.