Cas no 72939-78-7 (Octyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate)
72939-78-7 structure
Product Name:Octyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CAS No:72939-78-7
MF:C13H17ClF3NO2S
MW:343.792792081833
CID:2800383
PubChem ID:13282751
Update Time:2025-04-21
Octyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate Chemical and Physical Properties
Names and Identifiers
-
- DTXSID00534552
- SCHEMBL10820933
- DIALALGTQQTWFD-UHFFFAOYSA-N
- OCTYL 2-CHLORO-4-(TRIFLUOROMETHYL)-1,3-THIAZOLE-5-CARBOXYLATE
- 72939-78-7
- Octyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
-
- Inchi： 1S/C13H17ClF3NO2S/c1-2-3-4-5-6-7-8-20-11(19)9-10(13(15,16)17)18-12(14)21-9/h2-8H2,1H3
- InChI Key： DIALALGTQQTWFD-UHFFFAOYSA-N
- SMILES： ClC1=NC(C(F)(F)F)=C(C(=O)OCCCCCCCC)S1
Computed Properties
- Exact Mass: 343.0620621Da
- Monoisotopic Mass: 343.0620621Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 21
- Rotatable Bond Count: 9
- Complexity: 331
- 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
- XLogP3: 6.4
- Topological Polar Surface Area: 67.4?2
Octyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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