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3-Nitro-5-(trifluoromethyl)aniline - 98%, high purity , CAS No.401-94-5
Basic Description
Synonyms
3-nitro-5-(trifluoromethyl)aniline | 401-94-5 | 3-Amino-5-nitrobenzotrifluoride | MFCD00061229 | 3-nitro-5-trifluoromethyl-phenylamine | 3-amino-5-(trifluoromethyl)nitrobenzene | 3-nitro-5-(trifluoromethyl)benzenamine | Benzenamine, 3-nitro-5-(trifluoromethyl)- | SCHEMBL
Specifications & Purity
≥98%
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
Nitrobenzenes Nitroaromatic compounds Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Primary amine - Organonitrogen compound - Organofluoride - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - 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.
Names and Identifiers
IUPAC Name
3-nitro-5-(trifluoromethyl)aniline
INCHI
InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2
InChIKey
LTVWXWWSCLXXAT-UHFFFAOYSA-N
Smiles
C1=C(C=C(C=C1N)[N+](=O)[O-])C(F)(F)F
Isomeric SMILES
C1=C(C=C(C=C1N)[N+](=O)[O-])C(F)(F)F
Molecular Weight
206.13
Reaxy-Rn
2120978
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2120978&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
206.120 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
0
Exact Mass
206.03 Da
Monoisotopic Mass
206.03 Da
Topological Polar Surface Area
71.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
226.000
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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