Cas no 25566-62-5 (Benzeneethanamine, compd. with 2,4,6-trinitrophenol (1:1))
25566-62-5 structure
Product Name:Benzeneethanamine, compd. with 2,4,6-trinitrophenol (1:1)
CAS No:25566-62-5
MF:C14H14N4O7
MW:350.283563137054
CID:1423187
PubChem ID:71357798
Update Time:2025-04-20
Benzeneethanamine, compd. with 2,4,6-trinitrophenol (1:1) Chemical and Physical Properties
Names and Identifiers
-
- Benzeneethanamine, compd. with 2,4,6-trinitrophenol (1:1)
- 2-phenylethanamine,2,4,6-trinitrophenol
- 25566-62-5
- 2,4,6-Trinitrophenol--2-phenylethan-1-amine (1/1)
- DTXSID20781844
-
- Inchi： 1S/C8H11N.C6H3N3O7/c9-7-6-8-4-2-1-3-5-8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,6-7,9H2;1-2,10H
- InChI Key： RDBGBFBQFGSANM-UHFFFAOYSA-N
- SMILES： OC1C(=CC(=CC=1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].NCCC1C=CC=CC=1
Computed Properties
- Exact Mass: 350.08632
- Monoisotopic Mass: 350.08624880g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 25
- Rotatable Bond Count: 2
- Complexity: 357
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 184?2
Experimental Properties
- PSA: 175.67
Benzeneethanamine, compd. with 2,4,6-trinitrophenol (1:1) Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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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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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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