Cas no 54030-08-9 (Benzenethiol, 3-amino-4-nitro-)
54030-08-9 structure
Product Name:Benzenethiol, 3-amino-4-nitro-
CAS No:54030-08-9
MF:C6H6N2O2S
MW:170.189039707184
CID:355726
PubChem ID:21318022
Update Time:2025-04-19
Benzenethiol, 3-amino-4-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzenethiol, 3-amino-4-nitro-
- 3-amino-4-nitrobenzenethiol
- 54030-08-9
- DTXSID90612313
- SCHEMBL612535
- VHQCBSZJSOOPBX-UHFFFAOYSA-N
- 2-amino-4-mercapto-1-nitrobenzene
- 3-Amino-4-nitrobenzene-1-thiol
- 2-nitro-5-mercaptoaniline
-
- Inchi： 1S/C6H6N2O2S/c7-5-3-4(11)1-2-6(5)8(9)10/h1-3,11H,7H2
- InChI Key： VHQCBSZJSOOPBX-UHFFFAOYSA-N
- SMILES： SC1C=CC(=C(C=1)N)[N+](=O)[O-]
Computed Properties
- Exact Mass: 170.01508
- Monoisotopic Mass: 170.01499861g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 159
- 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: 1.4
- Topological Polar Surface Area: 72.8?2
Experimental Properties
- PSA: 69.16
Benzenethiol, 3-amino-4-nitro- Related Literature
-
Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
54030-08-9 (Benzenethiol, 3-amino-4-nitro-) Related Products
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