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CAS No.: | 121816-84-0 |
---|---|
Name: | 4-BROMO-2-NITRO-1H-IMIDAZOLE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C3H2BrN3O2 |
Molecular Weight: | 191.972 |
Synonyms: | 1H-Imidazole,4-bromo-2-nitro- (9CI);4-Bromo-2-nitroimidazole; |
Density: | 2.157 g/cm3 |
Melting Point: | >230 °C (decomp) |
Boiling Point: | 427.802 °C at 760 mmHg |
Flash Point: | 212.528 °C |
PSA: | 74.50000 |
LogP: | 1.60360 |
4-bromo-2-nitro-1H-imidazole
Conditions | Yield |
---|---|
With trifluoroacetic acid In dichloromethane at 20℃; for 24h; | 67.5% |
4-bromo-1-(triphenylmethyl)-1H-imidazole
A
triphenylmethyl alcohol
B
4-bromo-2-nitro-1H-imidazole
C
4,5'-Dibromo-2'-nitro-1H,3'H-[2,4']biimidazolyl
Conditions | Yield |
---|---|
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; |
4-bromo-2-nitro-1H-imidazole
dimethyl sulfate
A
4-bromo-1-methyl-2-nitroimidazole
B
4,5'-Dibromo-3'-methyl-2'-nitro-1H,3'H-[2,4']biimidazolyl
Conditions | Yield |
---|---|
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 |
4-bromo-2-nitro-1H-imidazole
Conditions | Yield |
---|---|
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; |
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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