901753

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

• 同義詞: Aryl halide chemistry informer library compound X17
• 經驗公式（希爾表示法）: C₁₄H₉ClF₃NO₂
• CAS號碼: 154598-52-4
• 分子量：: 315.67
• MDL號碼: MFCD05662344
• 分類程式碼代碼: 41116107
• NACRES: NA.22

屬性

• 形狀: powder or crystals
• 存貨情形: available only in USA
• mp: 135 °C
• SMILES 字串: 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 密鑰: XPOQHMRABVBWPR-ZDUSSCGKSA-N

描述

應用

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.

其他說明

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

安全資訊

• 象形圖: GHS08,GHS07,GHS09
• 訊號詞: Danger
• 危險聲明: H302,H360,H410
• 防範說明: P202 - P264 - P273 - P280 - P301 + P312 - P308 + P313
• 危險分類: Acute Tox. 4 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Repr. 1B
• 儲存類別代碼: 6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• 水污染物質分類（WGK）: WGK 3
• 閃點（°F）: Not applicable
• 閃點（°C）: Not applicable