Cas no 195455-40-4 (Benzothiazole,2-ethenyl-6-nitro-)
195455-40-4 structure
Product Name:Benzothiazole,2-ethenyl-6-nitro-
CAS No:195455-40-4
MF:C9H6N2O2S
MW:206.221140384674
CID:116786
Update Time:2024-01-24
Benzothiazole,2-ethenyl-6-nitro- Chemical and Physical Properties
Names and Identifiers
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- Benzothiazole,2-ethenyl-6-nitro-
- Benzothiazole, 2-ethenyl-6-nitro- (9CI)
- Benzothiazole, 2-ethenyl-6-nitro-
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- Inchi： 1S/C9H6N2O2S/c1-2-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h2-5H,1H2
- InChI Key： JBGKKUJMEFUKNM-UHFFFAOYSA-N
- SMILES： S1C2=CC([N+]([O-])=O)=CC=C2N=C1C=C
Computed Properties
- Exact Mass: 206.01508
- Monoisotopic Mass: 206.015
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 254
- 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: 87A^2
Experimental Properties
- Density: 1.431±0.06 g/cm3(Predicted)
- Boiling Point: 373.1±34.0 °C(Predicted)
- PSA: 56.03
- pka: -1.14±0.10(Predicted)
Benzothiazole,2-ethenyl-6-nitro- Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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