Name: 2-Mercaptobenzimidazole
SKU: 583-39-1

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Basic Information

Molecular Structure:
CAS No.:	583-39-1
Name:	2-Mercaptobenzimidazole
Article Data:	71

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

Synthetic route

: 75-15-0
carbon disulfide

: 95-54-5
1,2-diamino-benzene

: 583-39-1
2,3-dihydrobenzimidazol-2-thione

Conditions

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%

: 56-23-5
tetrachloromethane

: 95-54-5
1,2-diamino-benzene

: 583-39-1
2,3-dihydrobenzimidazol-2-thione

Conditions

Conditions	Yield
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

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

...Expand

: 137-26-8
Thiram

: 95-54-5
1,2-diamino-benzene

: 583-39-1
2,3-dihydrobenzimidazol-2-thione

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
at 90℃; for 1h;	A 91% B 87%

...Expand

: 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In diethyl ether; water	A 87% B 83%

Raw Materials

103-72-0

118-92-3

102-08-9

79-19-6

Downstream Products

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Consensus Reports

Reported in EPA TSCA Inventory.

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.