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4-Bromo-2-nitro-1H-imidazole
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Name

4-Bromo-2-nitro-1H-imidazole

 EINECS N/A
CAS No. 121816-84-0 Density 2.157 g/cm3
PSA 74.50000 LogP 1.60360
Solubility N/A Melting Point >230 °C (decomp)
Formula C3H2BrN3O2 Boiling Point 427.802 °C at 760 mmHg
Molecular Weight 191.972 Flash Point 212.528 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 121816-84-0 (4-BROMO-2-NITRO-1H-IMIDAZOLE) Hazard Symbols N/A
Synonyms

1H-Imidazole,4-bromo-2-nitro- (9CI);4-Bromo-2-nitroimidazole;

Article Data 2

4-Bromo-2-nitro-1H-imidazole Synthetic route

4-bromo-2-nitro-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazole

121816-84-0

4-bromo-2-nitro-1H-imidazole

Conditions
ConditionsYield
With trifluoroacetic acid In dichloromethane at 20℃; for 24h;67.5%
87941-55-7

4-bromo-1-(triphenylmethyl)-1H-imidazole

A

76-84-6

triphenylmethyl alcohol

B

121816-84-0

4-bromo-2-nitro-1H-imidazole

C

121816-85-1

4,5'-Dibromo-2'-nitro-1H,3'H-[2,4']biimidazolyl

Conditions
ConditionsYield
With hydrogenchloride; n-butyllithium; propyl nitrate 1) hexane, THF, 0 deg C, 1 h; 2) 20 deg C, 2 h; 3) MeOH; Yield given. Multistep reaction;
121816-84-0

4-bromo-2-nitro-1H-imidazole

77-78-1

dimethyl sulfate

A

121816-79-3

4-bromo-1-methyl-2-nitroimidazole

B

121816-86-2

4,5'-Dibromo-3'-methyl-2'-nitro-1H,3'H-[2,4']biimidazolyl

Conditions
ConditionsYield
With potassium carbonate In acetone for 0.5h; Heating; Yields of byproduct given;A 37%
B n/a
In 1,4-dioxane for 7h; Heating; Yields of byproduct given;A n/a
B 0.17 g
121816-84-0

4-bromo-2-nitro-1H-imidazole

2-amino-4-bromoimidazole

Conditions
ConditionsYield
With palladium on activated charcoal; acetic acid In tert-butyl alcohol
With palladium on activated charcoal; hydrogen; acetic acid In tert-butyl alcohol
With palladium on activated charcoal; acetic acid In tert-butyl alcohol Inert atmosphere;

4-Bromo-2-nitro-1H-imidazole Specification

The IUPAC name of 1H-Imidazole,5-bromo-2-nitro- is 5-bromo-2-nitro-1H-imidazole. With the CAS registry number 121816-84-0, it is also named as 4-Bromo-2-nitro-1H-imidazole. The product's category is Imidazol & Benzimidazole. In addition, its molecular formula is C3H2BrN3O2 and molecular weight is 191.97088.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.101; (4)ACD/LogD (pH 7.4): 0.247; (5)ACD/BCF (pH 5.5): 3.961; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 90.926; (8)ACD/KOC (pH 7.4): 12.706; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 74.5 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 33.013 cm3; (15)Molar Volume: 89.006 cm3; (16)Polarizability: 13.087×10-24cm3; (17)Surface Tension: 80.985 dyne/cm; (18)Density: 2.157 g/cm3; (19)Flash Point: 212.528 °C; (20)Enthalpy of Vaporization: 68.283 kJ/mol; (21)Boiling Point: 427.802 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of 1H-Imidazole,5-bromo-2-nitro-: it can react with Sulfuric acid dimethyl ester to get 4-Bromo-1-methyl-2-nitroimidazole and 4,5'-Dibromo-3'-methyl-2'-nitro-1H,3'H-[2,4']biimidazolyl.



This reaction needs K2CO3 and Acetone by heating for 30 min. The yield is 37 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1c(nc([nH]1)N(=O)=O)Br
(2)InChI: InChI=1/C3H2BrN3O2/c4-2-1-5-3(6-2)7(8)9/h1H,(H,5,6)
(3)InChIKey: MRIWERSFZMOJRE-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C3H2BrN3O2/c4-2-1-5-3(6-2)7(8)9/h1H,(H,5,6)
(5)Std. InChIKey: MRIWERSFZMOJRE-UHFFFAOYSA-N

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