2-bromo-1H-imidazole-4,5-dicarbonitrile

HCID 2779148CAS 50847-09-1

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Grundinformationen

Standard-SMILES: N#Cc1nc(Br)[nH]c1C#N
InChIKey: WMPWSWMSTJAAPF-UHFFFAOYSA-N
Summenformel: C5HBrN4
Durchschnittliche Molmasse: 196,99 g/mol
Monoisotopische Masse: 195,93845813

Namen und Bezeichner

Bevorzugter Name: 2-bromo-1H-imidazole-4,5-dicarbonitrile
IUPAC: 2-bromo-1H-imidazole-4,5-dicarbonitrile
Englischer Name: 2-Bromo-1H-imidazole-4,5-dicarbonitrile
Summenformel: C5HBrN4
Molmasse: 196.99

Namen und Synonyme

2-bromo-1H-imidazole-4,5-dicarbonitrile50847-09-1DTXSID70381292RefChem:256933DTXCID40332317881-472-22-bromoimidazole-4,5-dicarbonitrileMFCD001742882-bromo-4,5-dicyanoimidazole1H-Imidazole-4,5-dicarbonitrile, 2-bromo-SCHEMBL12209222-bromo-4,5-dicyano-1H-imidazole

Weitere Namen anzeigen

5-Bromo-pyrrole-2,3-dicarbonitrile2-Bromoimidazole-4,5-dicarbonitrile,97%

2-Bromo-1H-imidazole-45-dicarbonitrileC5HBrN4YSCK0285WMPWSWMSTJAAWMPWSWMSTJAAPF-UHFFFAOYSA-NSBB054457AKOS005199369CS-W021591

Datenbank-Bezeichner

CAS: 50847-09-1
PubChem CID: 2779148
DTXSID: DTXSID70381292
EC Number: 881-472-2
Nikkaji: J506.868A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 76,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 220

Physikochemische Eigenschaften

Schmelzpunkt: 142 · 142-145°C
Siedepunkt: 530.1 · 530.1±60.0 °C(Predicted)
Dichte: 2.06 · 2.06
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: Solid
pka: 2.35 · 2.35±0.10(Predicted)
Farbe: Off-white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Sicherheitsdaten

ridadr: 3276
hs_code: 2933299090
risk_code: 20/21/22-36/37/38
safety_code: 26-36/37/39
hazard_class: 6.1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Bromo-1H-imidazole-4,5-dicarbonitrile is used as an intermediate in organic synthesis or in the pharmaceutical industry. This compound can be utilised in the preparation of imidazodazine-type hepatitis C virus polymerase inhibitors and candidate drugs for the treatment of kidney disease.