Cas no 99758-61-9 (Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-2,4,6-trinitro-)
99758-61-9 structure
Product Name:Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-2,4,6-trinitro-
CAS No:99758-61-9
MF:C13H17N3O6
MW:311.290583372116
CID:750096
PubChem ID:71332165
Update Time:2025-04-19
Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-2,4,6-trinitro- Chemical and Physical Properties
Names and Identifiers
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- Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-2,4,6-trinitro-
- 1-tert-butyl-3-ethyl-5-methyl-2,4,6-trinitrobenzene
- 99758-61-9
- DTXSID20760659
-
- Inchi： 1S/C13H17N3O6/c1-6-8-10(14(17)18)7(2)11(15(19)20)9(13(3,4)5)12(8)16(21)22/h6H2,1-5H3
- InChI Key： YYCXRALCZMSFCB-UHFFFAOYSA-N
- SMILES： [O-][N+](C1C(CC)=C(C(C)=C(C=1C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-])=O
Computed Properties
- Exact Mass: 311.11173527g/mol
- Monoisotopic Mass: 311.11173527g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 22
- Rotatable Bond Count: 2
- Complexity: 458
- 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: 4.2
- Topological Polar Surface Area: 138?2
Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-2,4,6-trinitro- Related Literature
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
99758-61-9 (Benzene, 1-(1,1-dimethylethyl)-3-ethyl-5-methyl-2,4,6-trinitro-) Related Products
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