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3-Bromo-5-methylaniline, HCl - 98%, high purity , CAS No.957034-79-6
Discover 3-Bromo-5-methylaniline, HCl by Aladdin Scientific in 98% for only $207.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
957034-79-6 | 3-Bromo-5-methylaniline hydrochloride | 3-Bromo-5-methylaniline, HCl | 3-Bromo-5-methylbenzenamine hydrochloride | 3-bromo-5-methylaniline;hydrochloride | 3-Bromo-5-methylanilinehydrochloride | 3-Bromo-5-methylaniline HCl | SCHEMBL1354865 | DTXSID90656878 | M
Specifications & Purity
≥98%
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 Bromobenzenes Aryl bromides Primary amines Organobromides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aminotoluene - Aniline or substituted anilines - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - 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
3-bromo-5-methylaniline;hydrochloride
INCHI
InChI=1S/C7H8BrN.ClH/c1-5-2-6(8)4-7(9)3-5;/h2-4H,9H2,1H3;1H
InChIKey
ZGMJEUXFWOIXOG-UHFFFAOYSA-N
Smiles
CC1=CC(=CC(=C1)Br)N.Cl
Isomeric SMILES
CC1=CC(=CC(=C1)Br)N.Cl
Molecular Weight
222.5
Reaxy-Rn
20140026
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20140026&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
222.510 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
220.961 Da
Monoisotopic Mass
220.961 Da
Topological Polar Surface Area
26.000 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
94.900
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
2
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