Cas no 208458-46-2 (Benzothiazole,4-methyl-5-nitro-)
208458-46-2 structure
Product Name:Benzothiazole,4-methyl-5-nitro-
CAS No:208458-46-2
MF:C8H6N2O2S
MW:194.210440158844
CID:242010
PubChem ID:45077156
Update Time:2025-04-19
Benzothiazole,4-methyl-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzothiazole,4-methyl-5-nitro-
- Benzothiazole, 4-methyl-5-nitro- (9CI)
- SCHEMBL8581574
- Benzothiazole,4-methyl-5-nitro-(9ci)
- 208458-46-2
-
- Inchi： 1S/C8H6N2O2S/c1-5-6(10(11)12)2-3-7-8(5)9-4-13-7/h2-4H,1H3
- InChI Key： SJNUPSZBOVAZOR-UHFFFAOYSA-N
- SMILES： S1C=NC2=C1C=CC(=C2C)[N+](=O)[O-]
Computed Properties
- Exact Mass: 194.01508
- Monoisotopic Mass: 194.015
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 219
- 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
- XLogP3: 2.6
Experimental Properties
- PSA: 56.03
Benzothiazole,4-methyl-5-nitro- 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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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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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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