Cas no 6538-39-2 (Phenol, 3,5-dimethyl-2,4,6-trinitro-)
6538-39-2 structure
Product Name:Phenol, 3,5-dimethyl-2,4,6-trinitro-
CAS No:6538-39-2
MF:C8H7N3O7
MW:257.157081842422
CID:399516
PubChem ID:12338915
Update Time:2025-04-19
Phenol, 3,5-dimethyl-2,4,6-trinitro- Chemical and Physical Properties
Names and Identifiers
-
- Phenol, 3,5-dimethyl-2,4,6-trinitro-
- 3,5-dimethyl-2,4,6-trinitrophenol
- DTXSID70491729
- 6538-39-2
- 2,4,6-Trinitro-3,5-xylenol
-
- Inchi： 1S/C8H7N3O7/c1-3-5(9(13)14)4(2)7(11(17)18)8(12)6(3)10(15)16/h12H,1-2H3
- InChI Key： ZTGNQQQVUQGJMK-UHFFFAOYSA-N
- SMILES： OC1=C(C(C)=C(C(C)=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Computed Properties
- Exact Mass: 257.02841
- Monoisotopic Mass: 257.02839957g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 18
- Rotatable Bond Count: 0
- Complexity: 342
- 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: 2.3
- Topological Polar Surface Area: 158?2
Experimental Properties
- PSA: 149.65
Phenol, 3,5-dimethyl-2,4,6-trinitro- Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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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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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
6538-39-2 (Phenol, 3,5-dimethyl-2,4,6-trinitro-) Related Products
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