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4-(Trifluoromethyl)thiobenzamide

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CAS:72505-21-6
Purity:98%(Min,GC) Package:1G;1KG;100KG
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CAS:72505-21-6
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4-(Trifluoromethyl)thiobenzamide manufacturers

4-(Trifluoromethyl)thiobenzamide Basic information
Product Name:4-(Trifluoromethyl)thiobenzamide
Synonyms:4-(trifluoromethyl)thiobenzamine;4-(Trifluoromethyl)thiobenzamide98%;p-TrifuoromethylThioBenzamide;4-(Tifluoromethyl)thiobenzamide, 98%;p-(Trifluoromethyl)thiobenzamide;4- threetrifluoroMethylthiobenzaMide;4-(Trifluoromethyl)benzenecarbothioamide, 4-Carbamothioylbenzotrifluoride;4-(Trifluoromethyl)benzenecarbothioamide
CAS:72505-21-6
MF:C8H6F3NS
MW:205.2
EINECS:673-951-8
Product Categories:Phenyls & Phenyl-Het;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Phenyls & Phenyl-Het
Mol File:72505-21-6.mol
4-(Trifluoromethyl)thiobenzamide Structure
4-(Trifluoromethyl)thiobenzamide Chemical Properties
Melting point 136-137 °C
Boiling point 246.0±50.0 °C(Predicted)
density 1.372±0.06 g/cm3(Predicted)
storage temp. Sealed in dry,2-8°C
pka12.04±0.29(Predicted)
form powder to crystal
color Light yellow to Yellow to Green
Sensitive Stench
BRN 4672885
InChIInChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
InChIKeyIPRFNMJROWWFBH-UHFFFAOYSA-N
SMILESC1(C(N)=S)=CC=C(C(F)(F)F)C=C1
CAS DataBase Reference72505-21-6(CAS DataBase Reference)
NIST Chemistry Reference4-(Trifluoromethyl)thiobenzamide(72505-21-6)
Safety Information
Hazard Codes Xn,Xi,T
Risk Statements 20/21/22-36/37/38
Safety Statements 36/37/39-26-22-36
RIDADR 2811
Hazard Note Irritant/Stench
HazardClass 6.1
PackingGroup III
HS Code 29309090
Storage Class13 - Non Combustible Solids
MSDS Information
ProviderLanguage
4-(Trifluoromethyl)thiobenzamide English
ACROS English
ALFA English
4-(Trifluoromethyl)thiobenzamide Usage And Synthesis
Chemical PropertiesYellow crystalline powder
Synthesis
Trifluoro-p-tolunitrile

455-18-5

4-(Trifluoromethyl)thiobenzamide

72505-21-6

The general procedure for the synthesis of 4-(trifluoromethyl)thiobenzamide from 4-trifluoromethylbenzonitrile was as follows: 500 mg (2.92 mmol) of 4-trifluoromethylbenzonitrile was reacted with 702 mg (8.7 mmol) of sodium thiohydride for 3 hr at 60 °C. Ethanol was used as a solvent during the reaction, and the ethanol was removed by distillation after the reaction was completed. Subsequently, ethyl acetate was added to the reaction mixture and the resulting solution was washed with water. The organic layer was dried with anhydrous magnesium sulfate and then the solvent was removed by distillation. The residue was purified by column chromatography to give 517 mg (95% yield) of 4-(trifluoromethyl)thiobenzamide. The product could be used in the next step of the reaction without further purification. Mass spectrometry (EI) showed a molecular ion peak of 152 (M++1).

References[1] Journal of Medicinal Chemistry, 2014, vol. 57, # 8, p. 3213 - 3222
[2] Patent: WO2005/40127, 2005, A1. Location in patent: Page/Page column 100-101
[3] Journal of Fluorine Chemistry, 2006, vol. 127, # 1, p. 63 - 67
[4] Patent: WO2004/6922, 2004, A1. Location in patent: Page/Page column 27; 28
[5] RSC Advances, 2018, vol. 8, # 1, p. 170 - 175
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