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(S)-6-Chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one

ALDRICH/901753

Synonym: Aryl halide chemistry informer library compound X17

CAS Number: 154598-52-4
Empirical Formula (Hill Notation): C14H9ClF3NO2
Molecular Weight: 315.67
MDL Number: MFCD05662344
Linear Formula: C14H9ClF3NO2
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-901753-100MG 100 mg
 $123.00
1/EA		 Add To Favorites
This picture is provided solely for illustration purposes. Optical properties of the actual product may deviate. Relevant product information is printed on labeled products and other accompanying or available information material. This image depicts SKU: 901753-100MG.

 

availability available only in USA
form powder or crystals
InChI 1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
InChI key XPOQHMRABVBWPR-ZDUSSCGKSA-N
mp 135 °C
SMILES string FC(F)(F)[C@]2(OC(=O)Nc3c2cc(cc3)Cl)C#CC1CC1
Application: This product is Informer compound X17 of the Aryl Halide Chemistry Informer Library  developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.
Disclaimer: Not fully tested.
Other Notes: Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613 
mp 135 °C
UNSPSC 41116107

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