ChemicalBook--->CAS DataBase List--->53484-15-4

53484-15-4

53484-15-4 Structure

53484-15-4 Structure
IdentificationBack Directory
[Name]

5-Bromo-1-methyl-1H-benzo[d]imidazole
[CAS]

53484-15-4
[Synonyms]

5-Bromo-1-methylbenzimidazole
5-BROMO-1-METHYL-1H-BENZIMIDAZOLE
1H-Benzimidazole, 5-bromo-1-methyl-
5-bromo-1-methyl-1H-1,3-benzodiazole
5-Bromo-1-methyl-1H-benzo[d]imidazole
[Molecular Formula]

C8H7BrN2
[MDL Number]

MFCD09878409
[MOL File]

53484-15-4.mol
[Molecular Weight]

211.07
Chemical PropertiesBack Directory
[Boiling point ]

317.2±34.0 °C(Predicted)
[density ]

1.60
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

4.56±0.10(Predicted)
[Appearance]

Light brown to orange Solid
[InChI]

InChI=1S/C8H7BrN2/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,1H3
[InChIKey]

KMJMDIYGNFGEEO-UHFFFAOYSA-N
[SMILES]

C1N(C)C2=CC=C(Br)C=C2N=1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Spectrum DetailBack Directory
[Spectrum Detail]

5-Bromo-1-methyl-1H-benzo[d]imidazole(53484-15-4)1HNMR
Hazard InformationBack Directory
[Synthesis]

Triethyl orthoformate

122-51-0

4-broMo-N1-Methylbenzene-1,2-diaMine

69038-76-2

5-Bromo-1-methyl-1H-benzo[d]imidazole

53484-15-4

To a solution of triethyl orthoformate (10 mL) of 4-bromo-N'-methylbenzene-1,2-diamine (1.7 g, 8 mmol) was added p-toluenesulfonic acid monohydrate (PTSA-H2O, 152 mg, 0.8 mmol). The reaction mixture was stirred at 85 °C for 2 hours. After completion of the reaction, the mixture was poured into water (50 mL) and extracted with ethyl acetate (EA, 40 mL × 2). The organic layers were combined, dried with anhydrous sodium sulfate (Na2SO4), filtered and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography (eluent: petroleum ether/ethyl acetate = 50/1 to 10/1) to afford 5-bromo-1-methyl-1H-benzo[d]imidazole (1.5 g, 89% yield) as a yellow solid.LC-MS m/z: 211.1 [M + H]+. Retention time (tR) = 1.90 min.

[References]

[1] Patent: WO2017/176960, 2017, A1. Location in patent: Paragraph 00744
[2] Patent: WO2003/99776, 2003, A1. Location in patent: Page 34-35
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