Cas no 67451-32-5 (Benzoic acid, 2,4-dichloro-3,5-dinitro-, methyl ester)
67451-32-5 structure
Product Name:Benzoic acid, 2,4-dichloro-3,5-dinitro-, methyl ester
CAS No:67451-32-5
MF:C8H4Cl2N2O6
MW:295.033160209656
CID:394802
PubChem ID:15293274
Update Time:2025-04-19
Benzoic acid, 2,4-dichloro-3,5-dinitro-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2,4-dichloro-3,5-dinitro-, methyl ester
- methyl 2,4-dichloro-3,5-dinitrobenzoate
- 67451-32-5
- DTXSID30571076
- SCHEMBL8064653
- methyl 2,4-dichloro-3,5-dinitro-benzoate
-
- Inchi： 1S/C8H4Cl2N2O6/c1-18-8(13)3-2-4(11(14)15)6(10)7(5(3)9)12(16)17/h2H,1H3
- InChI Key： USJCPSDQCYIWDT-UHFFFAOYSA-N
- SMILES： ClC1C(=C(C(=CC=1C(=O)OC)[N+](=O)[O-])Cl)[N+](=O)[O-]
Computed Properties
- Exact Mass: 293.94472
- Monoisotopic Mass: 293.9446412g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 18
- Rotatable Bond Count: 2
- Complexity: 368
- 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: 2.7
- Topological Polar Surface Area: 118?2
Experimental Properties
- PSA: 112.58
Benzoic acid, 2,4-dichloro-3,5-dinitro-, methyl ester Related Literature
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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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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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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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