Cas no 62486-45-7 (Benzoic acid, 3-mercapto-4-methyl-2-nitro-, methyl ester)
62486-45-7 structure
Product Name:Benzoic acid, 3-mercapto-4-methyl-2-nitro-, methyl ester
CAS No:62486-45-7
MF:C9H9NO4S
MW:227.237061262131
CID:443108
PubChem ID:12327195
Update Time:2025-04-19
Benzoic acid, 3-mercapto-4-methyl-2-nitro-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-mercapto-4-methyl-2-nitro-, methyl ester
- methyl 4-methyl-2-nitro-3-sulfanylbenzoate
- 62486-45-7
- DTXSID50489801
-
- Inchi： 1S/C9H9NO4S/c1-5-3-4-6(9(11)14-2)7(8(5)15)10(12)13/h3-4,15H,1-2H3
- InChI Key： KFSLFWFDKLBXFH-UHFFFAOYSA-N
- SMILES： SC1C(=C(C(=O)OC)C=CC=1C)[N+](=O)[O-]
Computed Properties
- Exact Mass: 227.02527
- Monoisotopic Mass: 227.02522894g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 265
- 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, 3-mercapto-4-methyl-2-nitro-, methyl ester Related Literature
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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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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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3. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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