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2-Bromo-4-methyl-5-nitroaniline , CAS No.102169-99-3
Discover 2-Bromo-4-methyl-5-nitroaniline by Aladdin Scientific in for only $27.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
2-bromo-4-methyl-5-nitroaniline | 102169-99-3 | 2-bromo-4-methyl-5-nitrobenzenamine | MFCD01239994 | Benzenamine, 2-bromo-4-methyl-5-nitro- | AG-205/32370014 | SCHEMBL2800695 | DTXSID90474771 | CEA16999 | BBL101939 | STL555736 | AKOS015908161 | AC-25106 | DS-16002 | SY123379 | CS-0038
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzenes
Alternative Parents
Nitrotoluenes Nitroaromatic compounds Aminotoluenes 2-bromoanilines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrobenzene - Nitrotoluene - 2-bromoaniline - Aniline or substituted anilines - Aminotoluene - Nitroaromatic compound - Bromobenzene - Halobenzene - Toluene - Aryl halide - Aryl bromide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organobromide - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organic salt - Primary amine - Amine - Organic zwitterion - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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
2-bromo-4-methyl-5-nitroaniline
INCHI
InChI=1S/C7H7BrN2O2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,9H2,1H3
InChIKey
MZYLMACPWDPBQN-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C=C1[N+](=O)[O-])N)Br
Isomeric SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])N)Br
Molecular Weight
231.05
Reaxy-Rn
3050043
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3050043&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
231.050 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
229.969 Da
Monoisotopic Mass
229.969 Da
Topological Polar Surface Area
71.800 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
183.000
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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