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Cas Database |
| Name |
1H-Imidazole-4-carbonitrile |
EINECS | 611-464-4 |
| CAS No. | 57090-88-7 | Density | 1.29 g/cm3 |
| PSA | 52.47000 | LogP | 0.28138 |
| Solubility | N/A | Melting Point |
143.5-144.5 °C |
| Formula | C4H3N3 | Boiling Point | 388.128 °C at 760 mmHg |
| Molecular Weight | 93.0879 | Flash Point | 130.816 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26 | Risk Codes | 36 |
| Molecular Structure |
|
Hazard Symbols | Xi |
| Synonyms |
1H-Imidazole-4-carbonitrile(9CI);1H-Imidazol-4-nitrile;4-Cyano-1H-imidazole;4-Cyanoimidazole;4-Imidazolecarbonitrile;1H-Imidazole-5-carbonitrile; |
Article Data | 19 |
1H-Imidazole-4-carbonitrile Synthetic route
- 33468-69-8
4-(trifluoromethyl)-1H-imidazole
- 57090-88-7
1H-imidazole-4-carbonitrile
| Conditions | Yield |
|---|---|
| With ammonium hydroxide at 60℃; for 8h; | 87% |
- 3034-50-2
4(5)formylimidazole
- 57090-88-7
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% |
- 57090-90-1
1H-imidazole-4-carboxaldehyde oxime
- 57090-88-7
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 |
- 56745-98-3
4-cyano-5-imidazolecarboxylic acid
- 57090-88-7
1H-imidazole-4-carbonitrile
| Conditions | Yield |
|---|---|
| In nitrobenzene for 20h; Heating; | 80% |
- 26832-08-6
imidazole-4-carboxamide
- 57090-88-7
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% |
- 2302-25-2
4-bromo-1 H-imidazole
- 57090-88-7
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. |
- 693-03-8
n-butyl magnesium bromide
- 57090-88-7
1H-imidazole-4-carbonitrile
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; Grignard reaction; | 96% |
- 57090-88-7
1H-imidazole-4-carbonitrile
- 931-50-0
cyclohexylmagnesium bromide
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; Grignard reaction; | 92% |
- 926-62-5
isobutylmagnesium bromide
- 57090-88-7
1H-imidazole-4-carbonitrile
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; Grignard reaction; | 90% |
- 454-16-0
1-fluoro-2-methoxy-4-nitrobenzene
- 57090-88-7
1H-imidazole-4-carbonitrile
- 1263868-22-9
4-cyano-1-(2-methoxy-4-nitrophenyl)-1H-imidazole
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 120℃; | 89% |
1H-Imidazole-4-carbonitrile Specification
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.
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