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2-Mercaptobenzimidazole

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Name

2-Mercaptobenzimidazole

EINECS 209-502-6
CAS No. 583-39-1 Density 1.39 g/cm3
PSA 67.48000 LogP 1.85160
Solubility <0.1 g/100 mL at 23.5 °C in water Melting Point 300-304 °C(lit.)
Formula C7H6N2S Boiling Point 270.6 °C at 760 mmHg
Molecular Weight 150.204 Flash Point 117.5 °C
Transport Information UN 2811 6.1/PG 3 Appearance White to yellow crystals or cream colored powder
Safety 26-36-24/25 Risk Codes 20/21/22-36/37/38-22
Molecular Structure Molecular Structure of 583-39-1 (2-Mercaptobenzimidazole) Hazard Symbols HarmfulXn
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;

Article Data 71

2-Mercaptobenzimidazole Synthetic route

75-15-0

carbon disulfide

95-54-5

1,2-diamino-benzene

583-39-1

2,3-dihydrobenzimidazol-2-thione

Conditions
ConditionsYield
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%
56-23-5

tetrachloromethane

95-54-5

1,2-diamino-benzene

583-39-1

2,3-dihydrobenzimidazol-2-thione

Conditions
ConditionsYield
With sodium sulfide; N-benzyl-N,N,N-triethylammonium chloride In water for 8h; Ambient temperature;95%
534-18-9

sodium trithiocarbonate

95-54-5

1,2-diamino-benzene

A

2044-27-1

1-methyl-2-pyridinethione

B

583-39-1

2,3-dihydrobenzimidazol-2-thione

Conditions
ConditionsYield
With 2-chloro-1-methyl-pyridinium iodide In dimethyl sulfoxide at 40℃; for 1h;A 95%
B 85%
137-26-8

Thiram

95-54-5

1,2-diamino-benzene

583-39-1

2,3-dihydrobenzimidazol-2-thione

Conditions
ConditionsYield
In water at 110℃; Green chemistry;93%
95-54-5

1,2-diamino-benzene

102-08-9

N,N-diphenylthiourea

583-39-1

2,3-dihydrobenzimidazol-2-thione

Conditions
ConditionsYield
In N,N-dimethyl acetamide for 0.0833333h; Irradiation;92%
With pyridine
95-54-5

1,2-diamino-benzene

3-methyl-1-(methyldithiocarbonyl)imidazolium iodide

583-39-1

2,3-dihydrobenzimidazol-2-thione

Conditions
ConditionsYield
In ethanol for 3h; Cyclization; Heating;92%
72885-89-3

3-phenylimino-3H-benzimidazo<2,1-c><1,2,4>-dithiazole

62-53-3

aniline

A

583-39-1

2,3-dihydrobenzimidazol-2-thione

B

101-01-9

N,N',N''-triphenylguanidine

Conditions
ConditionsYield
at 90℃; for 1h;A 91%
B 87%
23766-28-1

5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

95-54-5

1,2-diamino-benzene

583-39-1

2,3-dihydrobenzimidazol-2-thione

Conditions
ConditionsYield
In N,N-dimethyl acetamide for 0.133333h; Irradiation;91%
17356-08-0

thiourea

95-54-5

1,2-diamino-benzene

583-39-1

2,3-dihydrobenzimidazol-2-thione

Conditions
ConditionsYield
Irradiation; microwave;90%
In N,N-dimethyl acetamide for 0.0333333h; Irradiation;82%
With PPA for 0.133333h; Irradiation;71%

Triphenylphosphonio-thiobenzimidazolat

A

583-39-1

2,3-dihydrobenzimidazol-2-thione

B

791-28-6

Triphenylphosphine oxide

Conditions
ConditionsYield
In diethyl ether; waterA 87%
B 83%

2-Mercaptobenzimidazole Consensus Reports

Reported in EPA TSCA Inventory.

2-Mercaptobenzimidazole Specification

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:



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.

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