Cas no 832713-77-6 (6-Benzothiazolol, 2-methyl-5-nitro-)
832713-77-6 structure
Product Name:6-Benzothiazolol, 2-methyl-5-nitro-
CAS No:832713-77-6
MF:C8H6N2O3S
MW:210.209840297699
CID:674794
PubChem ID:71415876
Update Time:2025-04-19
6-Benzothiazolol, 2-methyl-5-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 6-Benzothiazolol, 2-methyl-5-nitro-
- 2-methyl-5-nitro-1,3-benzothiazol-6-ol
- DTXSID30835286
- 832713-77-6
-
- Inchi： 1S/C8H6N2O3S/c1-4-9-5-2-6(10(12)13)7(11)3-8(5)14-4/h2-3,11H,1H3
- InChI Key： DBLFCBGFWMDGEV-UHFFFAOYSA-N
- SMILES： S1C(C)=NC2C=C(C(=CC1=2)O)[N+](=O)[O-]
Computed Properties
- Exact Mass: 210.00991323g/mol
- Monoisotopic Mass: 210.00991323g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 245
- 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: 2.8
- Topological Polar Surface Area: 107?2
6-Benzothiazolol, 2-methyl-5-nitro- Related Literature
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
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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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