Cas no 1000576-96-4 (2-Methyl-4-(trifluoromethoxy)phenylisothiocyanate)
1000576-96-4 structure
Product Name:2-Methyl-4-(trifluoromethoxy)phenylisothiocyanate
CAS No:1000576-96-4
MF:C9H6F3NOS
MW:233.210251331329
CID:2354792
Update Time:2023-08-06
2-Methyl-4-(trifluoromethoxy)phenylisothiocyanate Chemical and Physical Properties
Names and Identifiers
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- 1-Isothiocyanato-2-methyl-4-(trifluoromethoxy)benzene
- 2-Methyl-4-(trifluoromethoxy)phenylisothiocyanate
- AS04393
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- Inchi： 1S/C9H6F3NOS/c1-6-4-7(14-9(10,11)12)2-3-8(6)13-5-15/h2-4H,1H3
- InChI Key： DLFYMFUPLZKECQ-UHFFFAOYSA-N
- SMILES： S=C=NC1=CC=C(C=C1C)OC(F)(F)F
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 263
- Topological Polar Surface Area: 53.7
2-Methyl-4-(trifluoromethoxy)phenylisothiocyanate Related Literature
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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2. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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