Cas no 602-29-9 (Benzene,1-methyl-2,3,4-trinitro-)
602-29-9 structure
Product Name:Benzene,1-methyl-2,3,4-trinitro-
CAS No:602-29-9
MF:C7H5N3O6
MW:227.131101369858
CID:510611
Update Time:2026-04-29
Benzene,1-methyl-2,3,4-trinitro- Chemical and Physical Properties
Names and Identifiers
-
- Benzene,1-methyl-2,3,4-trinitro-
- 2,3,4-TRINITROTOLUENE
- 2,3,4-Trinitrotoluene,1-Methyl-2,3,4-trinitrobenzene
- 1-methyl-2,3,4-trinitro-benzen
- 1-METHYL-2,3,4-TRINITROBENZENE
- 2,3,4,5,6-PENTAFLUOROPHENYL2-FLUOROBENZENESULFONATE
- 2,3,4-TRINITRO-METHYLBENZENE
- 2,3,4-trinitro-toluen
- 2,3,4-Trinitro-toluol
- Benzene,1-methyl-2,3,4-trinitro
- trinitrotoluene
-
Computed Properties
- Exact Mass: 227.01800
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 16
- Rotatable Bond Count: 0
- Complexity: 316
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 1.8
Experimental Properties
- Density: 1.6200
- Melting Point: 112°C
- Boiling Point: 368.83°C (rough estimate)
- Refractive Index: 1.5500 (estimate)
- PSA: 137.46000
- LogP: 3.28920
Benzene,1-methyl-2,3,4-trinitro- Related Literature
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Sheng Wang,Wenxian Xie,Xiu Zhang,Xia Zou,Yan Zhang Chem. Commun., 2012,48, 5907-5909
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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