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2，4，6-Tribromo-N-(2，4-dinitro-6-(trifluoromethyl)phenyl)-N-methylaniline - ≥98%, high purity , CAS No.63333-35-7
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Aniline and substituted anilines
Intermediate Tree Nodes
Not available
Direct Parent
Dinitroanilines
Alternative Parents
Alkyldiarylamines Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds 2-bromoanilines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Dinitroaniline - Alkyldiarylamine - Trifluoromethylbenzene - Nitrobenzene - Tertiary aliphatic/aromatic amine - 2-bromoaniline - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organofluoride - Organonitrogen compound - Alkyl fluoride - Alkyl halide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
External Descriptors
Pesticides
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
INCHI
InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
InChIKey
USMZPYXTVKAYST-UHFFFAOYSA-N
Smiles
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br
Isomeric SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br
Alternate CAS
63333-35-7
PubChem CID
44465
MeSH Entry Terms
bromethalin;EL 614;EL-614
Molecular Weight
577.93
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
577.930 g/mol
XLogP3
6.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
2
Exact Mass
576.792 Da
Monoisotopic Mass
574.794 Da
Topological Polar Surface Area
94.900 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
563.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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