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5-Bromo-N-tert-butyl-2-nitroaniline - 98%, high purity , CAS No.1163707-73-0
Basic Description
Synonyms
5-Bromo-N-tert-butyl-2-nitroaniline | 1163707-73-0 | 5-Bromo-N-(tert-butyl)-2-nitroaniline | SCHEMBL3491298 | DTXSID30716662 | FXOQUYKHAQDUDT-UHFFFAOYSA-N | MFCD19981542 | AKOS015908064 | BS-19275 | (5-Bromo-2-nitro-phenyl)-tert-butyl-amine | CS-0208688 | A893580 | Benzenamine,
Specifications & Purity
≥98%
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 Organopnictogen compounds Organobromides Organic zwitterions 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 - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - 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
5-bromo-N-tert-butyl-2-nitroaniline
INCHI
InChI=1S/C10H13BrN2O2/c1-10(2,3)12-8-6-7(11)4-5-9(8)13(14)15/h4-6,12H,1-3H3
InChIKey
FXOQUYKHAQDUDT-UHFFFAOYSA-N
Smiles
CC(C)(C)NC1=C(C=CC(=C1)Br)[N+](=O)[O-]
Isomeric SMILES
CC(C)(C)NC1=C(C=CC(=C1)Br)[N+](=O)[O-]
Molecular Weight
273.1
Reaxy-Rn
19217329
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19217329&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
273.130 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
272.016 Da
Monoisotopic Mass
272.016 Da
Topological Polar Surface Area
57.900 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
235.000
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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