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97963-62-7

Basic Information
CAS No.: 97963-62-7
Name: 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole
Article Data: 6
Molecular Structure:
Molecular Structure of 97963-62-7 (5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole)
Formula: C8H6F2N2OS
Molecular Weight: 216.211
Synonyms: 5-Difluoromethoxy-2-mecapto-1H-benzimidazole;5-Difluoromethoxy-2- mercapto-1H-benzimidazole;5-Difluoromethoxy-2-mercapto-1h-benzimidazole;5-(Difluoromethoxy)-2-mercapto-1H-;5-Difluormethoxy-2-Mercapto-1H-Benzinmidazole;5-Difluromethoxy-2-Mercapto-1H-Benzimidazole;2-Mercapto-5-difluoromethoxy benzimidazole;5-Difluoromethoxy-1H-benzoimidazole-2-thiol;5-Difuormethoxy-2-mercapto-1-H-benzinmidazole;
EINECS: 1806241-263-5
Density: 1.52 g/cm3
Melting Point: 239-243 °C(lit.)
Boiling Point: 303.5 °C at 760 mmHg
Flash Point: 137.3 °C
Appearance: Pale Yellow Solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-36/37
PSA: 76.71000
LogP: 2.45300
Synthetic route
75-15-0

carbon disulfide

172282-50-7

4-(difluoromethoxy)benzene-1,2-diamine

97963-62-7

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

Conditions
ConditionsYield
Stage #1: 4-(difluoromethoxy)benzene-1,2-diamine With sodium carbonate In water for 0.333333h; Reflux; Green chemistry;
Stage #2: carbon disulfide In water at 25 - 70℃; for 12h; Temperature; Reagent/catalyst; Green chemistry;
95.4%
With sodium hydroxide In methanol for 4h; Reflux;94.5%
With sodium carbonate In water at 20 - 70℃; for 12h;77 mg
In ethanol at 60℃; for 5h;
577-71-9

3,4-dinitophenol

97963-62-7

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

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: caesium carbonate / N,N-dimethyl-formamide / 20 °C
2: palladium 10% on activated carbon; hydrogen / methanol / 12 h / 20 °C
3: sodium carbonate / water / 12 h / 20 - 70 °C
View Scheme

4-(difluoromethoxy)-1,2-dinitrobenzene

97963-62-7

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

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: palladium 10% on activated carbon; hydrogen / methanol / 12 h / 20 °C
2: sodium carbonate / water / 12 h / 20 - 70 °C
View Scheme
1373279-03-8

tert-butyl 5-(3-(4-fluorophenyl)-7-(5-((methylsulfonyloxy)methyl)isoxazol-3-yl)-4-oxo-3,4-dihydroquinazolin-2-yl)pentanoate

97963-62-7

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

1373279-04-9

tert-butyl 5-(7-(5-((5-(difluoromethoxy)-1h-benzo[d]imidazol-2-ylthio)methyl)isoxazol-3-yl)-3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)pentanoate

Conditions
ConditionsYield
With potassium carbonate In acetone at 70℃; for 3h;100%
953787-47-8

2-chloromethyl-3,4-dimethoxypyridine-N-oxide

97963-62-7

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

953787-51-4

5-(difluoromethoxy)-2-[[(3,4-dimethoxypyridin-2-yl-1-oxide)methyl]sulfanyl]-1H-benzoimidazole

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 20℃;98.44%
With sodium hydroxide In tetrahydrofuran; water at 20 - 30℃; for 2h; Solvent; Temperature;92.4%

ClH*C8H12ClNO2

97963-62-7

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

102625-64-9

pantoprazole sulfide

Conditions
ConditionsYield
With sodium carbonate In tetrahydrofuran; water at 30 - 50℃; for 2h;98.14%
1228006-40-3

C11H9ClN4O

97963-62-7

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

1228006-45-8

C19H14F2N6O2S

Conditions
ConditionsYield
With potassium carbonate In acetone at 20℃; for 1h;98%
97963-62-7

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

72830-09-2

2-Chloromethyl-3,4-dimethoxy-pyridine; hydrochloride

102625-64-9

pantoprazole sulfide

Conditions
ConditionsYield
With sodium hydroxide In water at 25 - 30℃; for 4 - 5h;97.5%
With sodium hydroxide In methanol; water at 10 - 40℃; for 2.5h;95.3%
With sodium hydroxide In methanol; water at 40 - 55℃; for 3.5h; Temperature; Solvent;93%
1228006-38-9

C11H9ClN4

97963-62-7

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

1228006-43-6

C19H14F2N6OS

Conditions
ConditionsYield
With potassium carbonate In acetone at 20℃; for 1h;97%

2-chloromethyl-3,4-bis(trideuteriomethoxy)pyridinium chloride

97963-62-7

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

5-difluoromethoxy-2-[(3,4-bis(trideuteriomethoxy)-2-pyridinyl)methylthio]-1H-benzimidazole

Conditions
ConditionsYield
With sodium hydroxide In ethanol; water at 50 - 55℃; for 1 - 2h;95%
With sodium hydroxide In ethanol; water at 50 - 55℃; for 1.5 - 2.5h;95%
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    5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole Chemical Properties 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 fre

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Specification

The IUPAC name of this chemical is 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole. With the CAS registry number 97963-62-7, it is also named as 5-Difluoromethoxy-1H-benzoimidazole-2-thiol. In addition, the molecular formula is C8H6F2N2OS and the molecular weight is 216.21. It is a kind of pale yellow solid and belongs to the classes of Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Imidazol & Benzimidazole; API Intermediates; Heterocyclic Compounds; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Benzimidazoles; Building Blocks; Heterocyclic Building Blocks. It should be stored in a cool and dry place.

Physical properties about 5-(Difluoromethoxy)-2-mercapto-1H-benzimidazole are: (1)ACD/LogP: 2.10; (2)ACD/LogD (pH 5.5): 2.1; (3)ACD/LogD (pH 7.4): 2.1; (4)ACD/BCF (pH 5.5): 23.19; (5)ACD/BCF (pH 7.4): 23.03; (6)ACD/KOC (pH 5.5): 330.24; (7)ACD/KOC (pH 7.4): 328.03; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 47.8 Å2; (12)Index of Refraction: 1.63; (13)Molar Refractivity: 50.32 cm3; (14)Molar Volume: 141.4 cm3; (15)Polarizability: 19.95 ×10-24cm3; (16)Surface Tension: 58 dyne/cm; (17)Density: 1.52 g/cm3; (18)Flash Point: 137.3 °C; (19)Enthalpy of Vaporization: 54.38 kJ/mol; (20)Boiling Point: 303.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000928 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)Oc1ccc2c(c1)NC(=S)N2
(2)InChI: InChI=1/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)
(3)InChIKey: HJMVPNAZPFZXCP-UHFFFAOYAY