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| CAS No.: | 583-39-1 |
|---|---|
| Name: | 2-Mercaptobenzimidazole |
| Article Data: | 71 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6N2S |
| Molecular Weight: | 150.204 |
| Synonyms: | 2-Benzimidazolinethione;Antiegene MB;Usaf ek-6540;NCI-C56268;2-Thiol benzimidazole;Vulkanox MB;Merkaptobenzimidazol;Sumilizer MB;Antigen MB;Usaf xf-21;1,3-dihydrobenzoimidazole-2-thione;AOMB;2-Benzimidazolethiol;Anitiegene MB;ASM MB;Rubber aging inhibitor MB;2,3-Dimethyl-4-nitropyridine-N-oxide;2-Mercapto benzimidazoie;MB;2-Mercapto benzimdazole; |
| EINECS: | 209-502-6 |
| Density: | 1.39 g/cm3 |
| Melting Point: | 300-304 °C(lit.) |
| Boiling Point: | 270.6 °C at 760 mmHg |
| Flash Point: | 117.5 °C |
| Solubility: | <0.1 g/100 mL at 23.5 °C in water |
| Appearance: | White to yellow crystals or cream colored powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38-22 |
| Safety: | 26-36-24/25 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 67.48000 |
| LogP: | 1.85160 |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol Heating; | 95% |
| With 2,3,4,5,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium acetate In neat (no solvent) at 20℃; for 0.5h; Catalytic behavior; Reagent/catalyst; | 93% |
| With Cyclohexyl isocyanide In ethanol at 20℃; for 3h; | 92% |
| Conditions | Yield |
|---|---|
| With sodium sulfide; N-benzyl-N,N,N-triethylammonium chloride In water for 8h; Ambient temperature; | 95% |
sodium trithiocarbonate
1,2-diamino-benzene
A
1-methyl-2-pyridinethione
B
2,3-dihydrobenzimidazol-2-thione
| Conditions | Yield |
|---|---|
| With 2-chloro-1-methyl-pyridinium iodide In dimethyl sulfoxide at 40℃; for 1h; | A 95% B 85% |
| Conditions | Yield |
|---|---|
| In water at 110℃; Green chemistry; | 93% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl acetamide for 0.0833333h; Irradiation; | 92% |
| With pyridine |
| Conditions | Yield |
|---|---|
| In ethanol for 3h; Cyclization; Heating; | 92% |
3-phenylimino-3H-benzimidazo<2,1-c><1,2,4>-dithiazole
aniline
A
2,3-dihydrobenzimidazol-2-thione
B
N,N',N''-triphenylguanidine
| Conditions | Yield |
|---|---|
| at 90℃; for 1h; | A 91% B 87% |
5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
1,2-diamino-benzene
2,3-dihydrobenzimidazol-2-thione
| Conditions | Yield |
|---|---|
| In N,N-dimethyl acetamide for 0.133333h; Irradiation; | 91% |
| Conditions | Yield |
|---|---|
| Irradiation; microwave; | 90% |
| In N,N-dimethyl acetamide for 0.0333333h; Irradiation; | 82% |
| With PPA for 0.133333h; Irradiation; | 71% |
| Conditions | Yield |
|---|---|
| In diethyl ether; water | A 87% B 83% |
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Reported in EPA TSCA Inventory.
The 2-Mercaptobenzimidazole is an organic compound with the formula C7H6N2S. The IUPAC name of this chemical is 1,3-dihydrobenzimidazole-2-thione. With the CAS registry number 583-39-1, it is also named as 1H-Benzimidazol-2-thiol. The product's categories are Rubber Chemicals; Benzimidazole; Industrial/Fine Chemicals; PharmaceuticaL Intermediates; Organics; Imidazole; Imidazoles; Intermediates of Rabeprazole. Besides, it is a white to yellow crystals or cream colored powder, which should be stored in a cold and dry place. This chemical is used as antioxidants and used for polyethylene. It is a new anti-leprosy drugs in medicine. And it is also used for copper plating brightener.
Physical properties about 2-Mercaptobenzimidazole are: (1)ACD/LogP: 1.66; (2)ACD/LogD (pH 5.5): 0.04; (3)ACD/LogD (pH 7.4): 0.03; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.91; (7)ACD/KOC (pH 7.4): 1.9; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)Polar Surface Area: 38.57 Å2; (11)Index of Refraction: 1.744; (12)Molar Refractivity: 43.74 cm3; (13)Molar Volume: 107.9 cm3; (14)Polarizability: 17.34×10-24cm3; (15)Surface Tension: 72.9 dyne/cm; (16)Density: 1.39 g/cm3; (17)Flash Point: 117.5 °C; (18)Enthalpy of Vaporization: 50.88 kJ/mol; (19)Boiling Point: 270.6 °C at 760 mmHg; (20)Vapour Pressure: 0.00677 mmHg at 25°C.
Preparation: this chemical can be prepared by O-phenylenediamine and carbon disulfide. Chemical reaction equation is as follows:
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C2Nc1ccccc1N2
(2)InChI: InChI=1/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
(3)InChIKey: YHMYGUUIMTVXNW-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
(5)Std. InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04376, | |
| mouse | LD50 | oral | 750mg/kg (750mg/kg) | Farmatsevtichnii Zhurnal Vol. 17(1), Pg. 36, 1962. | |
| rat | LD | intraperitoneal | > 50mg/kg (50mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Toxicological Sciences. Vol. 24, Pg. 399, 1999. |
| rat | LD50 | oral | 300mg/kg (300mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA BEHAVIORAL: COMA | Journal of Toxicological Sciences. Vol. 23, Pg. 53, 1998. |
