2,4-Dinitrobromobenzene - ≥98%(GC) , CAS No.584-48-5

CAS: 584-48-5 Cat. No.: D155937 Molecular Weight: 247.00 Beilstein Registry Number: 5266 EC Number: 209-539-8

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID3060403 | 1-Bromo-2,4-dinitrobenzene, 97% | 2-bromo-1,5-dinitrobenzene | o,p-Dinitrophenyl bromide | NSC3808 | NSC-3808 | 1-Bromo-2.4-dinitrobenzene | UNII-4MS3FTW380 | bromo-2,4-dinitrobenzene | NSC 3808 | Q27126388 | W-203191 | CHEBI:58999 | 4MS3F

Storage

Room temperature

Shipped In

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Overview

1-Bromo-2,4-dinitrobenzene has been used: . in the preparation of 2,4-dinitrophenol via treatment with KO2-crown ether complex in benzene . as substrate in protein determination and glutathione S-transferase (GST) assay of chicken and rat prostaglandin D2 synthase (PGDS)

Specifications

Synonyms

DTXSID3060403 | 1-Bromo-2, 4-dinitrobenzene, 97% | 2-bromo-1, 5-dinitrobenzene | o, p-Dinitrophenyl bromide | NSC3808 | NSC-3808 | 1-Bromo-2.4-dinitrobenzene | UNII-4MS3FTW380 | bromo-2, 4-dinitrobenzene | NSC 3808 | Q27126388 | W-203191 | CHEBI:58999 | 4MS3F

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504752124
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752124
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Br
• IUPAC Name: 1-bromo-2,4-dinitrobenzene
• InChIKey: PBOPJYORIDJAFE-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Br
• WGK Germany: 3
• RTECS: CY9021500
• Molecular Weight: 247.00
• Beilstein: 5266
• Reaxy-Rn: 1113294
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1113294&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: C-nitro compound - organobromine compound

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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water (partly miscible).
• Melt Point(°C): 70-73°C
• Molecular Weight: 247.000 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 245.928 Da
• Monoisotopic Mass: 245.928 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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