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4-Bromo-N-ethyl-2-nitroaniline - 97%, high purity , CAS No.56136-82-4
Basic Description
Synonyms
4-BROMO-N-ETHYL-2-NITROANILINE | 56136-82-4 | (4-Bromo-2-nitro-phenyl)-ethyl-amine | SCHEMBL594213 | AMY4781 | DTXSID60647930 | BUTTPARK 45\\01-52 | MFCD00768959 | AKOS008958696 | SB37676 | BS-28567 | CS-0453766 | EN300-167131 | A870007
Specifications & Purity
≥97%
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
Phenylalkylamines Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic salt - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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
4-bromo-N-ethyl-2-nitroaniline
INCHI
InChI=1S/C8H9BrN2O2/c1-2-10-7-4-3-6(9)5-8(7)11(12)13/h3-5,10H,2H2,1H3
InChIKey
VRIRIGHMWUIJSH-UHFFFAOYSA-N
Smiles
CCNC1=C(C=C(C=C1)Br)[N+](=O)[O-]
Isomeric SMILES
CCNC1=C(C=C(C=C1)Br)[N+](=O)[O-]
Molecular Weight
245.1
Reaxy-Rn
2723156
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2723156&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
245.070 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
243.985 Da
Monoisotopic Mass
243.985 Da
Topological Polar Surface Area
57.900 Ų
Heavy Atom Count
13
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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