Cas no 70393-58-7 (Benzene, 1-(1,1-dimethylethyl)-2,4-diisothiocyanato-)
70393-58-7 structure
Product Name:Benzene, 1-(1,1-dimethylethyl)-2,4-diisothiocyanato-
CAS No:70393-58-7
MF:C12H12N2S2
MW:248.367079734802
CID:547304
PubChem ID:71404963
Update Time:2025-04-19
Benzene, 1-(1,1-dimethylethyl)-2,4-diisothiocyanato- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1-(1,1-dimethylethyl)-2,4-diisothiocyanato-
- 1-tert-butyl-2,4-diisothiocyanatobenzene
- DTXSID20825777
- 70393-58-7
-
- Inchi： 1S/C12H12N2S2/c1-12(2,3)10-5-4-9(13-7-15)6-11(10)14-8-16/h4-6H,1-3H3
- InChI Key： BONRYEIIMIBIBI-UHFFFAOYSA-N
- SMILES： S=C=NC1C=C(C=CC=1C(C)(C)C)N=C=S
Computed Properties
- Exact Mass: 248.04436
- Monoisotopic Mass: 248.04419074g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 333
- 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: 88.9?2
Experimental Properties
- PSA: 24.72
Benzene, 1-(1,1-dimethylethyl)-2,4-diisothiocyanato- Related Literature
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1. 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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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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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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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
70393-58-7 (Benzene, 1-(1,1-dimethylethyl)-2,4-diisothiocyanato-) Related Products
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