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P 22077

P 22077 structure

CAS No:
1247819-59-5
Formula:
C12H7F2NO3S2
Chemical Name:
P 22077
Synonyms:
P 22077;1-(5-(2,4-difluorophenylthio)-4-nitrothiophen-2-yl)ethanone;1-[5-[(2,4-Difluorophenyl)thio]-4-n-itro-2-thienyl]-ethanone;Ethanone, 1-[5-[(2,4-difluorophenyl)thio]-4-nitro-2-thienyl]-;1-[5-[(2,4-Difluorophenyl)thio]-4-nitro-2-thienyl]ethanone P 22077;P 22077 1-[5-[(2,4-Difluorophenyl)thio]-4-nitro-2-thienyl]ethanone;1-[5-(2,4-Difluoro-phenylsulfanyl)-4-nitro-thiophen-2-yl]-ethanone
Categories:
Biochemical Engineering > Inhibitors

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P 22077 Basic Attributes

Molecular Weight：

315.3156864

Exact Mass：

314.984

DSSTox ID：

DTXSID40677376

Characteristics

PSA：

116

XLogP3：

4.1

Density：

1.53±0.1 g/cm3(Predicted)

Boiling Point：

395.4±42.0 °C(Predicted)

Safety Information

Packing level：

Ⅲ

Transport codes：

3077

hazard class code：

Drug Information

MeSH Entry Terms：

1-(5-((2,4-difluorophenyl)thio)-4-nitrothiophen-2-yl)ethanone

P 22077 Use and Manufacturing

2-Acetyl-5-chlorothiophene (4.00 g, 24.8 mmol) was added potionwise to fuming nitric acid (24 mL) cooled in an ice-bath. The reaction mixture was then stirred at ambient temperature for 30 minutes and poured into 200 mL ice water. Then solid was precipitated and extracted with ethyl ether. The organic phase was dried, filetered and concentrated in vacuo to get crude product 1-(5-chloro-4-nitrothiophen-2-yl)ethanone (4.50 g) as yellow solid without further purification2, 4-difluorobenzenethiol (4.30 g, 29.4 mmol) was added to a solution of sodium methanol (1.40 g, 26.3 mmol) in methanol (250 mL). The mixture was stirred at ambient temperature for 20 minuters. Then 1-(5-chloro-4-nitrothiophen-2-yl)ethanone (5.50 g, crude product) was added and the mixture was stirred overnight. Water (250 mL) was added and the solid which formed collected by filtration and dried under vacuum at 40

Computed Properties

Molecular Weight:315.3
XLogP3:4.1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:3
Exact Mass:314.98354176
Monoisotopic Mass:314.98354176
Topological Polar Surface Area:116
Heavy Atom Count:20
Complexity:393
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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1-[5-(2,4-difluorophenyl)sulfanyl-4-nitro-2-thienyl]ethanone

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