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| CAS No.: | 615-16-7 |
|---|---|
| Name: | 2-Hydroxybenzimidazole |
| Molecular Structure: | |
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|
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| Formula: | C7H6N2O |
| Molecular Weight: | 134.137 |
| Synonyms: | 2-Benzimidazolinone(6CI,7CI,8CI);1,3-Dihydro-2H-benzimidazol-2-one;1,3-Dihydro-2H-benzimidazole-2-one;1,3-Dihydrobenzimidazol-2-one;1H-Benzimidazol-2(3H)-one;2(3H)-Benzimidazolone;2(3H)-Oxobenzimidazole;2,3-Dihydro-2-oxo-1H-benzimidazole;2-Benzimidazolol;2-Benzimidazolone;N,N'-(1,2-Phenyleneurea);NSC 10383;NSC 178108;Urea,N,N'-(1,2-phenylene)-;o-Phenyleneurea; |
| EINECS: | 210-412-4 |
| Density: | 1.252 g/cm3 |
| Melting Point: | >300 °C(lit.) |
| Boiling Point: | 123.5 °C at 760 mmHg |
| Flash Point: | 42.6 °C |
| Solubility: | insoluble in water |
| Appearance: | off-white to pale brown crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39 |
| PSA: | 48.91000 |
| LogP: | 1.26850 |
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| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 20℃; for 18h; | 99% |
| at 20℃; for 22h; | 96% |
| In N,N-dimethyl-formamide at 0 - 20℃; for 24h; Inert atmosphere; | 81% |
| Conditions | Yield |
|---|---|
| In formamide at 130℃; for 0.333333h; | 99% |
| at 150 - 170℃; |
| Conditions | Yield |
|---|---|
| With 1-Methylpyrrolidine; selenium In tetrahydrofuran at 100℃; under 22800.7 Torr; for 20h; | 99% |
| With carbon dioxide; oxygen; potassium iodide; palladium(II) iodide In 1,2-dimethoxyethane at 100℃; under 45600 Torr; for 2h; | 99% |
| With 1-Methylpyrrolidine; selenium; oxygen In tetrahydrofuran 1.) 31 kg/cm2, 100 degC, 20 h, 2.) 25 degC, 1 h; | 99% |
- 1199-02-6
5-phenyl-3H-[1,3,4]oxadiazol-2-one
- 95-54-5
1,2-diamino-benzene
A
- 615-16-7
1,3-dihydro-2H-benzimidazol-2-one
B
- 613-94-5
benzoic acid hydrazide
| Conditions | Yield |
|---|---|
| In various solvent(s) at 150℃; for 5h; | A 98% B n/a |
| Conditions | Yield |
|---|---|
| In N-methyl-acetamide; ethyl acetate | 98% |
| Multi-step reaction with 2 steps 1: benzene 2: 183 °C View Scheme | |
| Multi-step reaction with 2 steps 1: water 2: 150 °C View Scheme |
| Conditions | Yield |
|---|---|
| With tris(bis(trimethylsilyl)amido)lanthanum(III) In toluene at 80℃; for 24h; Catalytic behavior; Reagent/catalyst; Temperature; Time; Solvent; Inert atmosphere; Schlenk technique; chemoselective reaction; | 96% |
| In N,N-dimethyl acetamide for 0.183333h; Irradiation; | 82% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; water at 20℃; under 7500.75 Torr; for 9h; UV-irradiation; | 96% |
| With Sn(IV)-doped DFNS supported CdSnO3 nanoparticles under 11251.1 Torr; for 1h; Kinetics; UV-irradiation; | 96% |
| With cesium fluoride In diethylene glycol dimethyl ether at 100℃; for 20h; Glovebox; Schlenk technique; | 95% |
- 144167-52-2
1-(N-carbethoxyimidoyl)-2-benzimidazolone
- 615-16-7
1,3-dihydro-2H-benzimidazol-2-one
| Conditions | Yield |
|---|---|
| at 200℃; high vacuum sublimation; | 95% |
| at 200℃; Product distribution; high vacuum sublimation; or with acid; other 1-(N-carbethoxyimidoyl)-2-benzimidazolones; | 95% |
- 117576-29-1
(2‑aminophenyl)(1H‑benzo[d][1,2,3]triazol‑1‑yl)methanone
- 615-16-7
1,3-dihydro-2H-benzimidazol-2-one
| Conditions | Yield |
|---|---|
| With trimethylsilylazide; triethylamine; aniline In toluene at 110℃; for 1h; Sealed tube; | 95% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 135 - 140℃; for 12h; | 94% |
| With sulfated polyborate at 120℃; for 1.5h; | 94% |
| With acetic acid In tetrahydrofuran; water at 100 - 135℃; for 5h; Inert atmosphere; | 93.7% |
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Consensus Reports
Specification
The 2-Oxobenzimidazole, with the CAS registry number 615-16-7 and EINECS registry number 210-412-4, has the systematic name of 1,3-dihydro-2H-benzimidazol-2-one. It is a kind of off-white to pale brown crystalline powder, and belongs to the following product categories: Benzimidazole; Pharmaceutical Intermediates; Benzimidazole Series; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Imidazol & Benzimidazole; API intermediates; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. And the molecular formula of this chemical is C7H6N2O. What's more, it is usually used as a metabolite of the neuroleptic Droperidol.
The physical properties of 2-Oxobenzimidazole are as followings: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.18; (6)ACD/BCF (pH 7.4): 4.18; (7)ACD/KOC (pH 5.5): 96.89; (8)ACD/KOC (pH 7.4): 96.89; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 36.03 cm3; (15)Molar Volume: 107 cm3; (16)Polarizability: 14.28×10-24cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.252 g/cm3; (19)Flash Point: 42.6 °C; (20)Enthalpy of Vaporization: 36.15 kJ/mol; (21)Boiling Point: 123.5 °C at 760 mmHg; (22)Vapour Pressure: 13.3 mmHg at 25°C.
Uses of 2-Oxobenzimidazole: It can react with acetyl chloride to produce 1,3-diacetyl-1,3-dihydro-benzoimidazol-2-one. This reaction will need reagent (C2H5)3N. The reaction time is 5 hours with heating, and the yield is about 94%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you should not breathe dust and then try to avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Nc1ccccc1N2
(2)InChI: InChI=1/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
(3)InChIKey: SILNNFMWIMZVEQ-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | subcutaneous | 620mg/kg (620mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 42, 1958. |