Product Details of [ 876500-72-0 ]
| CAS No. : | 876500-72-0 | MDL No. : | MFCD06659654 |
| Formula : | C8H4F3NOS | Boiling Point : | 228.8±35.0°C at 760 mmHg |
| Linear Structure Formula : | - | InChI Key : | - |
| M.W : | 219.18 | Pubchem ID : | 53413127 |
| Synonyms : |
|
Computed Properties of [ 876500-72-0 ]
| TPSA :Topological Polar Surface Area |
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 ]
Application In Synthesis of [ 876500-72-0 ]
- Upstream synthesis route of [ 876500-72-0 ]
- 1
[ 124-38-9 ]
[ 876500-72-0 ]
| Yield | Reaction Conditions | Operation 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 ]
| Yield | Reaction Conditions | Operation 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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