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CAS No.: | 57090-88-7 |
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Name: | 1H-Imidazole-4-carbonitrile |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C4H3N3 |
Molecular Weight: | 93.0879 |
Synonyms: | 1H-Imidazole-4-carbonitrile(9CI);1H-Imidazol-4-nitrile;4-Cyano-1H-imidazole;4-Cyanoimidazole;4-Imidazolecarbonitrile;1H-Imidazole-5-carbonitrile; |
EINECS: | 611-464-4 |
Density: | 1.29 g/cm3 |
Melting Point: | 143.5-144.5 °C |
Boiling Point: | 388.128 °C at 760 mmHg |
Flash Point: | 130.816 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 52.47000 |
LogP: | 0.28138 |
4-(trifluoromethyl)-1H-imidazole
1H-imidazole-4-carbonitrile
Conditions | Yield |
---|---|
With ammonium hydroxide at 60℃; for 8h; | 87% |
4(5)formylimidazole
1H-imidazole-4-carbonitrile
Conditions | Yield |
---|---|
Stage #1: 4(5)formylimidazole With pyridine; hydroxylamine hydrochloride at 8 - 30℃; for 2h; Stage #2: With acetic anhydride at 80 - 110℃; for 3.83333h; | 82% |
With pyridine; hydroxylamine hydrochloride; acetic anhydride at 0 - 110℃; for 5.83333h; | 82% |
Stage #1: 4(5)formylimidazole With pyridine; hydroxylamine hydrochloride at 8 - 30℃; for 2h; Stage #2: With acetic anhydride at 80 - 110℃; for 0.5h; | 82% |
1H-imidazole-4-carboxaldehyde oxime
1H-imidazole-4-carbonitrile
Conditions | Yield |
---|---|
With acetic anhydride at 20 - 100℃; for 1h; | 81% |
With acetic anhydride at 78 - 110℃; | |
Stage #1: 1H-imidazole-4-carboxaldehyde oxime With acetic anhydride at 80 - 110℃; for 3.83333h; Stage #2: With sodium hydroxide In water at 30℃; pH=8; Stage #3: With hydrogenchloride In water pH=2; Product distribution / selectivity; | |
With pyridine; acetic anhydride at 120℃; for 1.5h; | |
With acetic anhydride at 80 - 110℃; | 42.7 g |
4-cyano-5-imidazolecarboxylic acid
1H-imidazole-4-carbonitrile
Conditions | Yield |
---|---|
In nitrobenzene for 20h; Heating; | 80% |
imidazole-4-carboxamide
1H-imidazole-4-carbonitrile
Conditions | Yield |
---|---|
Stage #1: imidazole-4-carboxamide With trichlorophosphate In acetonitrile for 15h; Inert atmosphere; Reflux; Stage #2: With sodium hydroxide In water; acetonitrile pH=9 - 11; | 65.9% |
4-bromo-1 H-imidazole
1H-imidazole-4-carbonitrile
Conditions | Yield |
---|---|
With t-BuBrettPhos; C44H62NO5PPdS(1-); potassium acetate In 1,4-dioxane; water at 100℃; for 1h; Inert atmosphere; Sealed tube; | 34 %Spectr. |
n-butyl magnesium bromide
1H-imidazole-4-carbonitrile
Conditions | Yield |
---|---|
In tetrahydrofuran at 20℃; Grignard reaction; | 96% |
1H-imidazole-4-carbonitrile
cyclohexylmagnesium bromide
Conditions | Yield |
---|---|
In tetrahydrofuran at 20℃; Grignard reaction; | 92% |
isobutylmagnesium bromide
1H-imidazole-4-carbonitrile
Conditions | Yield |
---|---|
In tetrahydrofuran at 20℃; Grignard reaction; | 90% |
1-fluoro-2-methoxy-4-nitrobenzene
1H-imidazole-4-carbonitrile
4-cyano-1-(2-methoxy-4-nitrophenyl)-1H-imidazole
Conditions | Yield |
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With potassium carbonate In N,N-dimethyl-formamide at 120℃; | 89% |
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The 1H-Imidazole-4-carbonitrile with cas registry number of 57090-88-7, is also named 1H-Imidazole-4-carbonitrile(9CI) ; 1H-Imidazol-4-nitrile .The 1H-Imidazole-4-carbonitrile belongs to the following product categories: (1)pharmacetical; (2)Imidazoles & Benzimidazoles .
Physical properties of 1H-Imidazole-4-carbonitrile :(1)ACD/LogP: -0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.72; (4)ACD/LogD (pH 7.4): -0.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.62; (8)ACD/KOC (pH 7.4): 9.58; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 23.04 cm3; (15)Molar Volume: 72.1 cm3; (16)Polarizability: 9.13×10-24cm3; (17)Surface Tension: 71.5 dyne/cm; (18)Enthalpy of Vaporization: 63.73 kJ/mol; (19)Vapour Pressure: 3.13E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure: (1)SMILES:N#Cc1cncn1; (2)InChI:InChI=1/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7)InChIKey:NWVGXXPWOYZODV-UHFFFAOYAT; (3)Std. InChI:InChI=1S/C4H3N3/c5-1-4-2-6-3-7-4/h2-3H,(H,6,7); (4)Std. InChIKey:NWVGXXPWOYZODV-UHFFFAOYSA-N.