Cas no 62486-44-6 (Benzoic acid, 3-mercapto-2-nitro-, methyl ester)
62486-44-6 structure
Product Name:Benzoic acid, 3-mercapto-2-nitro-, methyl ester
CAS No:62486-44-6
MF:C8H7NO4S
MW:213.210480928421
CID:443109
PubChem ID:12327193
Update Time:2025-04-19
Benzoic acid, 3-mercapto-2-nitro-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-mercapto-2-nitro-, methyl ester
- methyl 2-nitro-3-sulfanylbenzoate
- DTXSID90489800
- 62486-44-6
- Methyl 3-mercapto-2-nitrobenzoate
- Methyl3-mercapto-2-nitrobenzoate
-
- Inchi： 1S/C8H7NO4S/c1-13-8(10)5-3-2-4-6(14)7(5)9(11)12/h2-4,14H,1H3
- InChI Key： RFVVMFWJEGJFJY-UHFFFAOYSA-N
- SMILES： SC1=CC=CC(C(=O)OC)=C1[N+](=O)[O-]
Computed Properties
- Exact Mass: 213.00961
- Monoisotopic Mass: 213.00957888g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 240
- 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: 1.8
- Topological Polar Surface Area: 73.1?2
Experimental Properties
- PSA: 69.44
Benzoic acid, 3-mercapto-2-nitro-, methyl ester Related Literature
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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