CAS 50847-09-1 2-bromo-1H-imidazole-4,5-dicarbonitrile (HCID 2779148)

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Basic information

CAS: 50847-09-1
Standard SMILES: N#Cc1nc(Br)[nH]c1C#N
InChIKey: WMPWSWMSTJAAPF-UHFFFAOYSA-N
Molecular formula: C5HBrN4
Average molar mass: 196.99 g/mol
Monoisotopic mass: 195.93845813

Names & identifiers

Preferred name: 2-bromo-1H-imidazole-4,5-dicarbonitrile
IUPAC: 2-bromo-1H-imidazole-4,5-dicarbonitrile
English name: 2-Bromo-1H-imidazole-4,5-dicarbonitrile
Molecular formula: C5HBrN4
Molecular weight: 196.99

Names & synonyms

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

Show more names

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

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 76.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 220

Physicochemical properties

Melting point: 142 · 142-145°C
Boiling point: 530.1 · 530.1±60.0 °C(Predicted)
Density: 2.06 · 2.06
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Solid
pka: 2.35 · 2.35±0.10(Predicted)
color: Off-white
Crystal Structure: monoclinic
Lattice constant: 21 · P21/n, with in tercepts of 7.3217 Å (6), 12.8128 Å (11), and 7.5202 Å (6) and sym metry Z =4.
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

ridadr: 3276
hs_code: 2933299090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: 6.1
Hazard statements: H302-H312-H315-H319-H332-H335
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses2-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.