CAS 54624-57-6 2-Bromobenzimidazole (HCID 2776281)

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Basic information

CAS: 54624-57-6
Standard SMILES: Brc1nc2ccccc2[nH]1
InChIKey: PHPYXVIHDRDPDI-UHFFFAOYSA-N
Molecular formula: C7H5BrN2
Average molar mass: 197.03 g/mol
Monoisotopic mass: 195.96361026

Names & identifiers

Preferred name: 2-Bromobenzimidazole
IUPAC: 2-bromo-1H-benzimidazole
English name: 2-Bromo-1H-benzimidazole
Molecular formula: C7H5BrN2
Molecular weight: 197.03

Names & synonyms

2-BROMOBENZIMIDAZOLERefChem:467208642-635-12-bromo-1H-benzimidazole54624-57-62-bromo-1H-benzo[d]imidazole2-bromo-1H-1,3-benzodiazoleMFCD001600091H-Benzimidazole, 2-bromo-2-Bromo-1H-benzoimidazolebromobenzimidazolebromo-benzimidazole

Show more names

1H-BenziMidazole, 22-Bromo Benzimdazole2-Bromobenzo[d]imidazole2-Bromo-1H-benzimidazole 99%

2-Bromobenzoimidazole7JU6KU9Q8BSCHEMBL227848orb29401822-Bromo-1H-1,3-benzimidazoleSCHEMBL30263103DTXSID103799512-Bromo-1H-benzimidazole, 97%

Database identifiers

CAS: 54624-57-6
PubChem CID: 2776281
DTXSID: DTXSID10379951
UNII: 7JU6KU9Q8B
EC Number: 642-635-1
Nikkaji: J1.422.205G

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 191 · 191-196 °C
Boiling point: 346 · 346.0±25.0 °C(Predicted)
Density: 1.77 · 1.770±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO, Methanol
form: Solid
pka: 9.81 · 9.81±0.10(Predicted)
color: White to Off-White
Water Solubility: Insoluble in water.
λmax: 280 nm · 280nm(lit.)
InChI: InChI=1S/C7H5BrN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
InChIKey: PHPYXVIHDRDPDI-UHFFFAOYSA-N
SMILES: C1(Br)NC2=CC=CC=C2N=1
CAS DataBase Reference: 54624 · 54624-57-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (83.3%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Safety data

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P301+P312+P330-P302+P352-P305+P351+P338+P310

Chemistry & industry

Applications

UsesReactant in the synthesis of substituted benzimidazoles. 2-Bromobenzimidazole is the starting compound in the synthesis of polyhalogenobenzimidazoles.

Uses2-Bromo-1H-benzimidazole is a 2-bromo substituted benzimidazole used in the preparation of benzimidazole nucleosides as antiviral agents.