Cas no 61799-55-1 (Benzenamine, 2-bromo-, compd. with 2,4,6-trinitrophenol (2:1))
61799-55-1 structure
Product Name:Benzenamine, 2-bromo-, compd. with 2,4,6-trinitrophenol (2:1)
CAS No:61799-55-1
MF:C18H15Br2N5O7
MW:573.149002313614
CID:465775
PubChem ID:71391999
Update Time:2025-04-19
Benzenamine, 2-bromo-, compd. with 2,4,6-trinitrophenol (2:1) Chemical and Physical Properties
Names and Identifiers
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- Benzenamine, 2-bromo-, compd. with 2,4,6-trinitrophenol (2:1)
- 2-bromoaniline,2,4,6-trinitrophenol
- 61799-55-1
- DTXSID70813821
- 2,4,6-Trinitrophenol--2-bromoaniline (1/2)
-
- Inchi： 1S/2C6H6BrN.C6H3N3O7/c2*7-5-3-1-2-4-6(5)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*1-4H,8H2;1-2,10H
- InChI Key： VWQRMPYVBYYRGC-UHFFFAOYSA-N
- SMILES： BrC1C=CC=CC=1N.BrC1C=CC=CC=1N.OC1C(=CC(=CC=1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Computed Properties
- Exact Mass: 570.93385
- Monoisotopic Mass: 570.93382g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 32
- Rotatable Bond Count: 0
- Complexity: 367
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 210?2
Experimental Properties
- PSA: 201.69
Benzenamine, 2-bromo-, compd. with 2,4,6-trinitrophenol (2:1) Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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