Cas no 691847-97-9 (Benzoic acid, 4-mercapto-3-nitro-, ethyl ester)
691847-97-9 structure
Product Name:Benzoic acid, 4-mercapto-3-nitro-, ethyl ester
CAS No:691847-97-9
MF:C9H9NO4S
MW:227.237061262131
CID:1733726
PubChem ID:57880339
Update Time:2025-04-21
Benzoic acid, 4-mercapto-3-nitro-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-mercapto-3-nitro-, ethyl ester
- 4-Mercapto-3-nitro-benzoic acid ethyl ester
- 4-Mercapto-3-nitrobenzoic acid ethyl ester
- 691847-97-9
- benzoic acid,4-mercapto-3-nitro-,ethyl ester
- VYDLIVGDTQTYCZ-UHFFFAOYSA-N
- SCHEMBL1239711
-
- MDL： MFCD18904440
- Inchi： 1S/C9H9NO4S/c1-2-14-9(11)6-3-4-8(15)7(5-6)10(12)13/h3-5,15H,2H2,1H3
- InChI Key： VYDLIVGDTQTYCZ-UHFFFAOYSA-N
- SMILES： SC1C=CC(C(=O)OCC)=CC=1[N+](=O)[O-]
Computed Properties
- Exact Mass: 227.02527
- Monoisotopic Mass: 227.02522894g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 253
- 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: 2.1
- Topological Polar Surface Area: 73.1?2
Experimental Properties
- PSA: 69.44
Benzoic acid, 4-mercapto-3-nitro-, ethyl ester Related Literature
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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