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| CAS No.: | 51-17-2 |
|---|---|
| Name: | Benzimidazole |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6N2 |
| Molecular Weight: | 118.138 |
| Synonyms: | Benzimidazole(6CI,8CI);1,3-Benzodiazole;1,3-Diazaindene;3-Azaindole;Azindole;BZI;N,N'-Methenyl-o-phenylenediamine;NSC 759;1H-Benzimidazole; |
| EINECS: | 200-081-4 |
| Density: | 1.242 g/cm3 |
| Melting Point: | 169-171 °C(lit.) |
| Boiling Point: | 360 °C at 760 mmHg |
| Flash Point: | 208.439 °C |
| Solubility: | sparingly soluble in water |
| Appearance: | white crystal |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 28.68000 |
| LogP: | 1.56290 |
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- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 106157-75-9
3-amino-3-(o-aminoanilino)-2-cyano-2-propenal phenylhydrazone
A
- 51-17-2
benzoimidazole
B
- 5334-43-0
5-Amino-4-cyano-1-phenylpyrazole
| Conditions | Yield |
|---|---|
| With orthoformic acid triethyl ester In butan-1-ol for 4h; Heating; | A 100% B 100% |
- 106157-75-9
3-amino-3-(o-aminoanilino)-2-cyano-2-propenal phenylhydrazone
- 122-51-0
orthoformic acid triethyl ester
A
- 51-17-2
benzoimidazole
B
- 5334-43-0
5-Amino-4-cyano-1-phenylpyrazole
| Conditions | Yield |
|---|---|
| In butan-1-ol for 4h; Heating; | A 100% B 100% |
| Conditions | Yield |
|---|---|
| Stage #1: orthoformic acid triethyl ester at 20℃; for 0.25h; Stage #2: 1,2-diamino-benzene at 20℃; for 3h; | 100% |
| With aminosulfonic acid In methanol at 20℃; for 1h; | 98% |
| iodine In acetonitrile at 20℃; for 0.25h; | 98% |
- 34840-28-3
N-(2-aminophenyl)formamide
- 51-17-2
benzoimidazole
| Conditions | Yield |
|---|---|
| With boron tribromide In dimethyl sulfoxide at 70℃; for 5h; Reagent/catalyst; Temperature; Schlenk technique; Inert atmosphere; | 100% |
- 51-17-2
benzoimidazole
| Conditions | Yield |
|---|---|
| With water at 100℃; for 0.166667h; | 99% |
| With zinc dibromide In dichloromethane for 4h; Ambient temperature; | 90% |
| With 3-butyl-l-methyl-1H-imidazol-3-iumtrifloroacetate In 1,4-dioxane; water at 70 - 72℃; for 4h; | 65% |
| Conditions | Yield |
|---|---|
| With {[Zn(3,5-bis(4-oxo-4H-pyridin-1-yl)benzoate)Cl]*5H2O}n at 120℃; under 760.051 Torr; for 48h; | 99% |
| With carbon dioxide In water at 150℃; under 37503.8 Torr; for 5h; | 97.5% |
| With 1,1,1,3,3,3-hexamethyl-disilazane at 120℃; for 12h; Catalytic behavior; Reagent/catalyst; Temperature; Time; Green chemistry; | 97% |
| Conditions | Yield |
|---|---|
| With triethylsilane; palladium 10% on activated carbon In tetrahydrofuran at 20℃; for 14h; Reagent/catalyst; Solvent; Inert atmosphere; | 99% |
| With potassium tert-butylate; oxygen; dimethyl sulfoxide at 25℃; for 0.166667h; | 92% |
| Conditions | Yield |
|---|---|
| With tin(ll) chloride at 130℃; for 0.0833333h; microwave; | 99% |
| With iron; ammonium chloride In isopropyl alcohol at 80℃; for 1h; | 97% |
| With palladium 10% on activated carbon; triethylamine at 150℃; for 0.0833333h; Microwave irradiation; | 95% |
| With palladium 10% on activated carbon; triethylamine at 150℃; for 0.133333h; Microwave irradiation; | 95% |
| With hydrogenchloride; iron In water at 70 - 100℃; |
| Conditions | Yield |
|---|---|
| With triethylsilane; palladium 10% on activated carbon In tetrahydrofuran at 0 - 20℃; for 24.5h; chemoselective reaction; | 99% |
| Conditions | Yield |
|---|---|
| With diphenylsilane; C33H36BO6(3-)*Eu(3+)*H2O*2C3H7NO In acetonitrile at 120℃; under 7500.75 Torr; for 24h; Catalytic behavior; Reagent/catalyst; Temperature; Solvent; Time; Autoclave; | 99% |
| With dimethylamine borane; potassium carbonate In ethanol; water under 15001.5 Torr; for 18h; Catalytic behavior; Autoclave; | 96% |
| With tris(2-diphenylphosphinoethyl)phosphine; hydrogen; cobalt(II) fuoride; cesium fluoride In ethanol at 140℃; under 45004.5 Torr; for 24h; Mechanism; Reagent/catalyst; Glovebox; Autoclave; | 94% |
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Consensus Reports
Specification
The Benzimidazole, with the CAS registry number 51-17-2 and EINECS registry number 200-081-4, has the systematic name of 1H-benzimidazole. And the molecular formula of this chemical is C7H6N2. It is a heterocyclic aromatic organic compound with the apperance of white crystals, and it belongs to the following product categories: Benzimidazole; Pharmaceutical Intermediates; Intermediates; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Imidazol & Benzimidazole; Imidaxoles. In addition, it is used in the determination of cobalt.
The physical properties of Benzimidazole are as following: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.989; (4)ACD/LogD (pH 7.4): 1.314; (5)ACD/BCF (pH 5.5): 2.768; (6)ACD/BCF (pH 7.4): 5.847; (7)ACD/KOC (pH 5.5): 58.082; (8)ACD/KOC (pH 7.4): 122.701; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.68 Å2; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 36.62 cm3; (15)Molar Volume: 95.095 cm3; (16)Polarizability: 14.517×10-24cm3; (17)Surface Tension: 60.176 dyne/cm; (18)Density: 1.242 g/cm3; (19)Flash Point: 208.439 °C; (20)Enthalpy of Vaporization: 58.181 kJ/mol; (21)Boiling Point: 360 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of Benzimidazole: The synthesis involves condensation of o-phenylenediamine with formic acid, or the equivalent trimethyl orthoformate:
C6H4(NH2)2 + HC(OCH3)3 → C6H4N(NH)CH + 3 CH3OH
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)[nH]cn2
(2)InChI: InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
(3)InChIKey: HYZJCKYKOHLVJF-UHFFFAOYAX
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 445mg/kg (445mg/kg) | Pharmaceutical Chemistry Journal Vol. 14, Pg. 130, 1980. | |
| mouse | LD50 | intravenous | 280mg/kg (280mg/kg) | "Principles of Medicinal Chemistry," Foye, W.O., et al., eds., Philadelphia, Lea & Febiger, 1974Vol. -, Pg. 246, 1974. | |
| mouse | LD50 | oral | 2910mg/kg (2910mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952. |
| rat | LD50 | intraperitoneal | 385mg/kg (385mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 95, Pg. 123, 1953. |
| rat | LDLo | oral | 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 22, 1953. |