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2-Bromo-N-Methyl-N-(4-Nitrophenyl)Acetamide - ≥96%, high purity , CAS No.23543-31-9
Basic Description
Specifications & Purity
≥96%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzenes
Alternative Parents
Anilides Nitroaromatic compounds Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrobenzene - Anilide - Nitroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl bromide - Organooxygen compound - Organonitrogen compound - Organobromide - Alkyl halide - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic salt - Organic cation - 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-N-methyl-N-(4-nitrophenyl)acetamide
INCHI
InChI=1S/C9H9BrN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3
InChIKey
MHYGOCXPOWBZGK-UHFFFAOYSA-N
Smiles
CN(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)CBr
Isomeric SMILES
CN(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)CBr
Alternate CAS
23543-31-9
PubChem CID
22668375
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
273.080 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
271.98 Da
Monoisotopic Mass
271.98 Da
Topological Polar Surface Area
66.100 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
246.000
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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