1H-Imidazol-4,5-dicarbonitril

4,5-Dicyanoimidazole

HCID 70729CAS 1122-28-7

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Grundinformationen

Standard-SMILES: N#Cc1nc[nH]c1C#N
InChIKey: XGDRLCRGKUCBQL-UHFFFAOYSA-N
Summenformel: C5H2N4
Durchschnittliche Molmasse: 118,1 g/mol
Monoisotopische Masse: 118,02794606

Namen und Bezeichner

Bevorzugter Name: 4,5-Dicyanoimidazole
IUPAC: 1H-imidazole-4,5-dicarbonitrile
Lokaler Name: 1H-Imidazol-4,5-dicarbonitril
Englischer Name: 4,5-Dicyanoimidazole
Summenformel: C5H2N4
Molmasse: 118.1

Namen und Synonyme

4,5-Dicyanoimidazole1122-28-71H-Imidazole-4,5-dicarbonitrileAZ5X73C3CCNSC-113954DTXSID00149943RefChem:79791DTXCID5072434214-344-6Imidazole-4,5-dicarbonitrileMFCD000051944,5-Imidazoledicarbonitrile

Weitere Namen anzeigen

DCI4,5-Dicyano-1H-imidazoleDicyanoimidazoleACTIVATORAURORA 15196DCI)4,5-DicyanoiM4,5-two -iMidazole4,5-DICYANOIMIDAZOL

C5H2N41H-Imidazole-4,5-dicarbonitrile; Imidazole-4,5-dicarbonitrile; 2H-Imidazole-4,5-dicarbonitrile; MOA 7; NSC 113954EINECS 214-344-6NSC113954Moa 7imidazole-4,5-dinitrileUNII-AZ5X73C3CCSCHEMBL20204

Datenbank-Bezeichner

CAS: 1122-28-7
PubChem CID: 70729
DTXSID: DTXSID00149943
UNII: AZ5X73C3CC
EC Number: 214-344-6
Nikkaji: J203.354B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 76,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 191

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-175 °C(lit.)
Siedepunkt: 569.3 · 569.3±35.0 °C(Predicted)
Dichte: 0.791 g/mL · 0.791 g/mL at 25 °C
Flammpunkt: 50 °F · 50 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 1.8 g/10ml, · Soluble in Acetonitrile: 1.8g/10ml, DMSO, Methanol.
pka: 5.01 · 5.01±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: solid white
BRN: 118208 · 118208
InChI: InChI=1S/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9)
InChIKey: XGDRLCRGKUCBQL-UHFFFAOYSA-N
SMILES: C1NC(C#N)=C(C#N)N=1
CAS Datenbank: 1122 · 1122-28-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (24.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 57 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (24.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1648 3/PG 2
hs_code: 29332900
risk_code: 37/38-41-36/37/38-20/22-36-20/21/22-11
hazard_code: Xi,Xn,F
hazard_note: Irritant
safety_code: 26-39-36/37/39-36/37-16
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4,5-Dicyanoimidazole is used in activation of nucleoside phosphoramidites during solid-phase oligonucleotide synthesis, and synthesis of nucleoside phosphoramidites, synthesis of novel nucleosides. It is often used as an alternative to tetrazole.