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2-Bromo-4-nitroimidazole

2-Bromo-4-nitroimidazole structure

CAS No:
65902-59-2
Formula:
C3H2BrN3O2
Chemical Name:
2-Bromo-4-nitroimidazole
Synonyms:
1H-Imidazole,2-bromo-5-nitro-;1H-Imidazole,2-bromo-4-nitro-;2-Bromo-5-nitro-1H-imidazole;2-Bromo-4-nitro-1H-imidazole;2-Bromo-4-nitroimidazole
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Light yellow powder

2-Bromo-4-nitroimidazole Basic Attributes

Molecular Weight：

191.97

Exact Mass：

191.97

EC Number：

1308068-626-2

DSSTox ID：

DTXSID60216120

HScode：

2933290090

Characteristics

PSA：

74.5

XLogP3：

1.2

Appearance：

Solid

Density：

2.2±0.1 g/cm3

Melting Point：

239-241 °C

Boiling Point：

402.5°C at 760 mmHg

Flash Point：

197.2±26.5 °C

Refractive Index：

1.664

Safety Information

hazard class code：

20/21/22-36/37/38

safety instructions：

26-37/39

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Bromo-4-nitroimidazole Use and Manufacturing

While a mixture of 27.9 g (100.0 mmol) of 2, 4-dibromo-5-nitroimidazole and 20.7 g (300.0 mmol) of isobutyronitrile was stirred at ordinary temperature, 22.5 g (150.0 mmol) of sodium iodide was added thereto to prepare a reaction liquid. After the reaction liquid was stirred at 105°C for 10 hours under a nitrogen stream, the liquid was stirred under ice cooling for 1 hour. When 2-bromo-4-nitroimidazole in the reaction liquid was analyzed by means of HPLC, it was confirmed that the product was formed in an amount of 12.4 g (64.6 mmol, conversion: 64.6percent). After the reaction liquid was concentrated under reduced pressure, the product was purified by silica gel chromatography (ethyl acetate/hexane system) and, after volatile matter was further vaporized to solidify the product, crystals of 2-bromo-4-nitroimidazole were obtained in an amount of 11.6 g (yield: 60.6percent) as a residue. Incidentally, the NMR spectrum of the crystals was measured and was compared with the NMR spectrum of its specimen, whereby it was confirmed that the product is 2-bromo-4-nitroimidazole.

Computed Properties

Molecular Weight:191.97
XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:190.93304
Monoisotopic Mass:190.93304
Topological Polar Surface Area:74.5
Heavy Atom Count:9
Complexity:125
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Chlorobenzene

Sulfuric acid

Nitric acid

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