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Merck
CN
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安全信息

901753

Sigma-Aldrich

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

别名:

Aryl halide chemistry informer library compound X17

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About This Item

经验公式（希尔记法）:
C14H9ClF3NO2
CAS号:
154598-52-4
分子量:
315.67
MDL编号:
MFCD05662344
UNSPSC代码:
41116107
NACRES:
NA.22

表单

powder or crystals

存货情况

available only in USA

mp

135 °C

SMILES字符串

FC(F)(F)[C@]2(OC(=O)Nc3c2cc(cc3)Cl)C#CC1CC1

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

应用

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.

注意

Not fully tested.

其他说明

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

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警示用语：

Danger

危险声明

H302,H360,H410

危险分类

Acute Tox. 4 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Repr. 1B

储存分类代码

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

闪点(°F)

Not applicable

闪点(°C)

Not applicable

法规信息

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Peter S Kutchukian et al.
Chemical science, 7(4), 2604-2613 (2016-04-21)
Major new advances in synthetic chemistry methods are typically reported using simple, non-standardized reaction substrates, and reaction failures are rarely documented. This makes the evaluation and choice of a synthetic method difficult. We report a standardized complex molecule diagnostic approach

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