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5‐bromo‐4‐chloro‐2‐methylaniline - 97%, high purity , CAS No.1126367-88-1
Basic Description
Synonyms
5-Bromo-4-chloro-2-methylaniline | 1126367-88-1 | 5-Bromo-4-chloro-2-methyl-phenylamine | 5-bromo-4-chloro-2-methylbenzenamine | MFCD11846179 | 5-Bromo-4-chloro-2-methyl-aniline | SCHEMBL3646364 | DTXSID40674300 | INBHOPYATVVLEM-UHFFFAOYSA-N | AMY35027 | BVB36788 | AKOS0160068
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Toluenes
Intermediate Tree Nodes
Not available
Direct Parent
Aminotoluenes
Alternative Parents
Aniline and substituted anilines Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Primary amines Organochlorides Organobromides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aminotoluene - Aniline or substituted anilines - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Amine - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
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
5-bromo-4-chloro-2-methylaniline
INCHI
InChI=1S/C7H7BrClN/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,10H2,1H3
InChIKey
INBHOPYATVVLEM-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C=C1N)Br)Cl
Isomeric SMILES
CC1=CC(=C(C=C1N)Br)Cl
Molecular Weight
220.494
Reaxy-Rn
18992313
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18992313&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
220.490 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
218.945 Da
Monoisotopic Mass
218.945 Da
Topological Polar Surface Area
26.000 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
120.000
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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