Cas no 64063-51-0 (3H-Benz[e]indole, compd. with 2,4,6-trinitrophenol (1:1))
![3H-Benz[e]indole, compd. with 2,4,6-trinitrophenol (1:1) structure](https://ossimg.kuujia.com/scimg/64500/64063-51-0x500.png)
64063-51-0 structure
Product Name:3H-Benz[e]indole, compd. with 2,4,6-trinitrophenol (1:1)
CAS No:64063-51-0
MF:C18H12N4O7
MW:396.310483932495
CID:425056
PubChem ID:71380524
Update Time:2025-04-19
3H-Benz[e]indole, compd. with 2,4,6-trinitrophenol (1:1) Chemical and Physical Properties
Names and Identifiers
-
- 3H-Benz[e]indole, compd. with 2,4,6-trinitrophenol (1:1)
- 3H-benzo[e]indole,2,4,6-trinitrophenol
- DTXSID20803035
- 2,4,6-Trinitrophenol--3H-benzo[e]indole (1/1)
- 64063-51-0
-
- Inchi： 1S/C12H9N.C6H3N3O7/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8,13H;1-2,10H
- InChI Key： OOJRYTKTMFYQME-UHFFFAOYSA-N
- SMILES： OC1C(=CC(=CC=1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].N1C=CC2=C1C=CC1C=CC=CC2=1
Computed Properties
- Exact Mass: 396.07066
- Monoisotopic Mass: 396.07059873g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 29
- Rotatable Bond Count: 0
- Complexity: 481
- 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: 174?2
Experimental Properties
- PSA: 165.44
3H-Benz[e]indole, compd. with 2,4,6-trinitrophenol (1:1) Related Literature
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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