ChemicalBook CAS DataBase List 97963-62-7

97963-62-7

Name	5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole
CAS	97963-62-7
EINECS(EC#)	1806241-263-5
Molecular Formula	C8H6F2N2OS
MDL Number	MFCD00467504
Molecular Weight	216.21
MOL File	97963-62-7.mol

Synonyms

5-DIFLUORMETHOXY-2-MERCAPTO-1-1-1-BENZIMIDAZOLE 5-DIFLUORMETHOXY-2-MERCAPTO-1-H-BENZIMIDAZOLE 5-(DIFLUOROMETHOXY)-2-BENZIMIDAZOLETHIOL 5-DIFLUOROMETHOXY-2-MERCAPTO-1H-BENZIMIDAZOLE 5-(DIFLUOROMETHOXY)-2-MERCAPTOBENZIMIDAZOLE 5-DIFLUOROMETHOXY-2-THIO-BENZIMIDAZOLE BUTTPARK 16\03-28 5-Difluormethoxy-2-mercaepto-1H-benzimidazole 5-(DIFLUOROMETHOXY)-2-MERCAPTO-1H-BENZI 1H-2-MERCAPTO-5-(DIFLUORO METHOXY) BENZIMIDAZOLE ≥98% 5-Difuormethoxy-2-Mercapto-1-H-Benzinmidazole 5-(Difluoromethoxy)-2-Mercapto-1H-Enzimidazole 5-Difluoromethoxy-2-mercapto-1H-Benzimidazole(Pantoprazole Intermediate 5-Difluormethoxy-2-Mercapto-1H-Benzinmidazole 5-Difluoro 5-Difluoromethoxy-2-mercapto-1H-benzimidazole 99% 5-Difluoromethoxy-2-mercapto-1H-benzimidazole99% 1H-2-mercapto-5-(difluoro methoxy)benzimidazole 2-Mercapto 5-Difluoromethoxy-1H-benzimidazole 5-(Difluoromethoxy)-2-mercapto-1H-

Chemical Properties

Appearance	Pale Yellow Solid
Melting point	239-243 °C(lit.)
Boiling point	303.5±52.0 °C(Predicted)
density	1.52±0.1 g/cm3(Predicted)
storage temp.	Sealed in dry,Store in freezer, under -20°C
solubility	DMSO (Slightly), Methanol (Slightly)
form	neat
pka	9.77±0.30(Predicted)
color	Pale Yellow
InChI	InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)
InChIKey	HJMVPNAZPFZXCP-UHFFFAOYSA-N
SMILES	C1(=S)NC2=CC=C(OC(F)F)C=C2N1
CAS DataBase Reference	97963-62-7(CAS DataBase Reference)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H315-H319-H335
Precautionary statements	P261-P264-P271-P280-P302+P352-P305+P351+P338
Hazard Codes	Xi
Risk Statements	R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . S36/37:Wear suitable protective clothing and gloves . less more
WGK Germany	3
Hazard Note	Irritant
REACH Registrations	Active
HazardClass	IRRITANT
HS Code	29339900
Storage Class	11 - Combustible Solids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Hazard Information

Chemical Properties

Pale Yellow Solid

Uses

Pantoprazole EP Impurity C. Pantoprazole USP Related Compound C.

General Description

5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole may be used in the synthesis of pantoprazole, a drug for treating gastroesophageal reflux disease and gastrointestinal disorders.

Synthesis

75-15-0

172282-50-7

5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole

97963-62-7

In a four-necked flask equipped with a mechanical stirrer, a reflux condenser and a thermometer, the alkaline solution was prepared: 6.6 g of sodium carbonate was dissolved in 20 g of tap water, stirred until completely dissolved, cooled slightly, and then 34.8 g of 4-(difluoromethoxy)benzene-1,2-diamine was added, stirring was continued for 20 minutes. The reaction mixture was heated to 30°C and 20 g of carbon disulfide was slowly added dropwise, controlling the dropwise temperature at 25-35°C. After the dropwise addition was completed, the temperature was raised to 30-40°C and the condensation reaction was maintained at this temperature for 6 hours. Subsequently, continue heating to 60-70°C and maintain this temperature for cyclization for 6 hours. After the reaction was completed, activated carbon was added for decolorization. The pH of the filtrate was adjusted to 5-6 with sulfuric acid, and after filtration, washing and drying, 33.2 g of 5-difluoromethoxy-2-mercapto-1H-benzimidazole was obtained in 95.4% yield (based on 4-(difluoromethoxy)benzene-1,2-diamine).

References

[1] Patent: CN103539746, 2016, B. Location in patent: Paragraph 0037; 0038
[2] Advanced Synthesis and Catalysis, 2018, vol. 360, # 21, p. 4161 - 4167

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