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3-Bromo-2-(trifluoromethyl)aniline - 95%, high purity , CAS No.244246-71-7
Basic Description
Synonyms
3-Bromo-2-(trifluoromethyl)aniline | 244246-71-7 | MFCD13194482 | Benzenamine, 3-bromo-2-(trifluoromethyl)- | SCHEMBL22660160 | DAXMSIHFYZSWNH-UHFFFAOYSA-N | CL9358 | AKOS027252688 | AS-46308 | SY259222 | CS-0157220 | FT-0740909 | EN300-177993
Specifications & Purity
≥95%
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
Aniline and substituted anilines Bromobenzenes Aryl bromides Primary amines Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Trifluoromethylbenzene - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Alkyl fluoride - Organofluoride - Organobromide - Organohalogen compound - Organonitrogen compound - Primary amine - Hydrocarbon derivative - 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-bromo-2-(trifluoromethyl)aniline
INCHI
InChI=1S/C7H5BrF3N/c8-4-2-1-3-5(12)6(4)7(9,10)11/h1-3H,12H2
InChIKey
DAXMSIHFYZSWNH-UHFFFAOYSA-N
Smiles
C1=CC(=C(C(=C1)Br)C(F)(F)F)N
Isomeric SMILES
C1=CC(=C(C(=C1)Br)C(F)(F)F)N
Molecular Weight
240
Reaxy-Rn
9904654
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9904654&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
240.020 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Exact Mass
238.956 Da
Monoisotopic Mass
238.956 Da
Topological Polar Surface Area
26.000 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
159.000
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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