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[ CAS No. 876500-72-0 ]

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Cat. No.: {[proInfo.prAm]}
2D
Chemical Structure| 876500-72-0
Chemical Structure| 876500-72-0
Structure of 876500-72-0 *Storage: {[proInfo.prStorage]}

Quality Control of [ 876500-72-0 ]

Purity: {[proInfo.showProBatch.pb_purity]}

Related Doc. of [ 876500-72-0 ]

SDS

Product Details of [ 876500-72-0 ]

CAS No. :876500-72-0MDL No. :MFCD06659654
Formula :C8H4F3NOSBoiling Point :228.8±35.0°C at 760 mmHg
Linear Structure Formula :-InChI Key :-
M.W :219.18Pubchem ID :53413127
Synonyms :

Computed Properties of [ 876500-72-0 ]

TPSA : 50.4 H-Bond Acceptor Count : 6
XLogP3 : - H-Bond Donor Count : 0
SP3 : 0.13 Rotatable Bond Count : 1

Safety of [ 876500-72-0 ]

Signal Word:WarningClassN/A
Precautionary Statements:P261-P305 P351 P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 876500-72-0 ]

  • Upstream synthesis route of [ 876500-72-0 ]

[ 876500-72-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 124-38-9 ]
  • [ 876500-72-0 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With 1,8-diazabicyclo[5.4.0]undec-7-ene In 1-methyl-pyrrolidin-2-one at 70℃; for 0.50 h; Schlenk technique
Stage #2: With phenylsilane In 1-methyl-pyrrolidin-2-one at 70℃; for 30.00 h; Schlenk technique
General procedure: A tube-type Schlenk flask was charged with 0.045 mmol of catalyst D, 0.045 mmol of 1,8-diazabicyclo[5.4.0]undec-7-ene (7μL), and 1mL of N-methylpyrrolidone. The solution was stirred under nitrogen atmosphere at 60–70°C for 30 min. And, 2mL of N-methylpyrrolidone was added, followed by addition of a balloon charged with carbon dioxide gas. The solution was stirred at 60–70°C for 30 min. Then, 2-aminobenzenethiol derivatives (0.5 mmol), phenylsilane (1.5 mmol) dissolved in 0.5mL of N-methylpyrrolidone was added to the mixture. Reaction was carried out at 60–70°C for 18–30h. After the solution was cooled to room temperature, purification by flash chromatography on silica gel with n-hexane and ethyl acetate afforded benzothiazole derivatives.
Reference: [1] Tetrahedron, 2017, vol. 73, # 25, p. 3438 - 3442
  • 2
  • [ 124-38-9 ]
  • [ 876500-72-0 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With 1,8-diazabicyclo[5.4.0]undec-7-ene In 1-methyl-pyrrolidin-2-one at 70℃; for 0.50 h; Schlenk technique
Stage #2: With phenylsilane In 1-methyl-pyrrolidin-2-one at 70℃; for 30.00 h; Schlenk technique
General procedure: A tube-type Schlenk flask was charged with 0.045 mmol of catalyst D, 0.045 mmol of 1,8-diazabicyclo[5.4.0]undec-7-ene (7μL), and 1mL of N-methylpyrrolidone. The solution was stirred under nitrogen atmosphere at 60–70°C for 30 min. And, 2mL of N-methylpyrrolidone was added, followed by addition of a balloon charged with carbon dioxide gas. The solution was stirred at 60–70°C for 30 min. Then, 2-aminobenzenethiol derivatives (0.5 mmol), phenylsilane (1.5 mmol) dissolved in 0.5mL of N-methylpyrrolidone was added to the mixture. Reaction was carried out at 60–70°C for 18–30h. After the solution was cooled to room temperature, purification by flash chromatography on silica gel with n-hexane and ethyl acetate afforded benzothiazole derivatives.
Reference: [1] Tetrahedron, 2017, vol. 73, # 25, p. 3438 - 3442
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