Cas no 58123-76-5 (Benzoic acid, 4-mercapto-3-nitro-)
58123-76-5 structure
Product Name:Benzoic acid, 4-mercapto-3-nitro-
CAS No:58123-76-5
MF:C7H5NO4S
MW:199.183900594711
CID:1608523
PubChem ID:21873779
Update Time:2025-04-21
Benzoic acid, 4-mercapto-3-nitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-mercapto-3-nitro-
- 3-NITRO-4-SULFANYLBENZOIC ACID
- AKOS010616152
- SCHEMBL6515592
- 3-NITRO-4-SULFANYLBENZOICACID
- RLHGSIUQINRDSS-UHFFFAOYSA-N
- 4-mercapto-3-nitrobenzoic acid
- 58123-76-5
-
- Inchi： 1S/C7H5NO4S/c9-7(10)4-1-2-6(13)5(3-4)8(11)12/h1-3,13H,(H,9,10)
- InChI Key： RLHGSIUQINRDSS-UHFFFAOYSA-N
- SMILES： SC1=CC=C(C(=O)O)C=C1[N+](=O)[O-]
Computed Properties
- Exact Mass: 198.99395
- Monoisotopic Mass: 198.994
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 227
- 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: 1.9
- Topological Polar Surface Area: 84.1A^2
Experimental Properties
- PSA: 80.44
Benzoic acid, 4-mercapto-3-nitro- Related Literature
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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