Cas no 1198094-60-8 (2-Benzothiazolecarbonitrile, 6-(2-propen-1-yloxy)-)
1198094-60-8 structure
Product Name:2-Benzothiazolecarbonitrile, 6-(2-propen-1-yloxy)-
CAS No:1198094-60-8
MF:C11H8N2OS
MW:216.259020805359
CID:849993
Update Time:2023-11-19
2-Benzothiazolecarbonitrile, 6-(2-propen-1-yloxy)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Benzothiazolecarbonitrile, 6-(2-propen-1-yloxy)-
- 6-allyloxybenzothiazole-2-carbonitrile
- FUMCBQRRIRNMGH-UHFFFAOYSA-N
- 6-allyloxy-benzothiazole-2-carbonitrile
- CID 90315174
-
- Inchi： 1S/C11H8N2OS/c1-2-5-14-8-3-4-9-10(6-8)15-11(7-12)13-9/h2-4,6H,1,5H2
- InChI Key： FUMCBQRRIRNMGH-UHFFFAOYSA-N
- SMILES： S1C(C#N)=NC2C=CC(=CC1=2)OCC=C
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 286
- XLogP3: 3.4
- Topological Polar Surface Area: 74.2
Experimental Properties
- Density: 1.28±0.1 g/cm3(Predicted)
- Melting Point: 74-75 °C
- Boiling Point: 367.8±34.0 °C(Predicted)
- pka: -1.54±0.10(Predicted)
2-Benzothiazolecarbonitrile, 6-(2-propen-1-yloxy)- 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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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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