Cas no 1000339-95-6 (2-(Ethoxycarbonyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid)
1000339-95-6 structure
Product Name:2-(Ethoxycarbonyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CAS No:1000339-95-6
MF:C8H6F3NO4S
MW:269.197751522064
CID:2101421
Update Time:2023-08-03
2-(Ethoxycarbonyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid Chemical and Physical Properties
Names and Identifiers
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- 2-(ETHOXYCARBONYL)-4-(TRIFLUOROMETHYL)-1,3-THIAZOLE-5-CARBOXYLIC ACID
- 2-(ETHOXYCARBONYL)-4-(TRIFLUOROMETHYL)-1,3-THIAZOL
- 2-(Ethoxycarbonyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
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- Inchi： 1S/C8H6F3NO4S/c1-2-16-7(15)5-12-4(8(9,10)11)3(17-5)6(13)14/h2H2,1H3,(H,13,14)
- InChI Key： BUEHLOFVAJZZLE-UHFFFAOYSA-N
- SMILES： S1C(C(=O)OCC)=NC(C(F)(F)F)=C1C(=O)O
Computed Properties
- Exact Mass: 268.997
- Monoisotopic Mass: 268.997
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 322
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 105
2-(Ethoxycarbonyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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