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2-(Methylsulfonyl)-5-(trifluoromethyl)aniline - 96%, high purity , CAS No.402-19-7
Basic Description
Synonyms
2-(Methylsulfonyl)-5-(trifluoromethyl)aniline | 402-19-7 | 2-methanesulfonyl-5-(trifluoromethyl)aniline | 2-methylsulfonyl-5-(trifluoromethyl)aniline | Benzenamine,2-(methylsulfonyl)-5-(trifluoromethyl)- | 2-(methylsulphonyl)-5-(trifluoromethyl)aniline | CHEMBL493693
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Trifluoromethylbenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Benzenesulfonyl compounds Aniline and substituted anilines Sulfones Primary amines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - Benzenesulfonyl group - Aniline or substituted anilines - Sulfone - Sulfonyl - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Primary amine - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
External Descriptors
Not available
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.
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
2-methylsulfonyl-5-(trifluoromethyl)aniline
INCHI
InChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
InChIKey
LNEFTABJIPDJBV-UHFFFAOYSA-N
Smiles
CS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)N
Isomeric SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)N
Molecular Weight
239.2
Reaxy-Rn
3320596
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3320596&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
239.220 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
239.023 Da
Monoisotopic Mass
239.023 Da
Topological Polar Surface Area
68.500 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
320.000
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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