1-Bromo-4-nitrobenzene - ≥99%(GC) , CAS No.586-78-7

CAS: 586-78-7 Cat. No.: B153155 Formula: C₆H₄BrNO₂ Molecular Weight: 202.01 Beilstein Registry Number: 636964 EC Number: 209-583-8

GRADE & PURITY ≥99%(GC)

Synonyms

NSC 3526 | 4-(nitro)bromobenzene | 4-(nitro)-bromobenzene | NSC3526 | NSC-3526 | (2S,4R)-BOC-4-PHENOXY-PYRROLIDINE-2-CARBOXYLICACID | A831977 | STK291012 | B0624 | Z104474532 | InChI=1/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4 | J-504452 | MFCD00007280 | 1-b

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Overview

Electrochemical reduction of 1-bromo-4-nitrobenzene at zinc microelectrodes in ionic liquid has been investigated by cyclic voltammetry. 1-Bromo-4-nitrobenzene undergoes palladium-catalyzed Stille cross coupling reaction with furan-2-yltributyltin using Dabco(triethylenediamine) as ligand. It reacts with p-cresol to yield 1-methyl-4-(4-nitrophenoxy)benzene

Specifications

Synonyms

NSC 3526 | 4-(nitro)bromobenzene | 4-(nitro)-bromobenzene | NSC3526 | NSC-3526 | (2S,4R)-BOC-4-PHENOXY-PYRROLIDINE-2-CARBOXYLICACID | A831977 | STK291012 | B0624 | Z104474532 | InChI=1/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4 | J-504452 | MFCD00007280 | 1-b

Specifications & Purity

≥99%(GC)

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

488181352

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181352

Canonical Smiles

C1=CC(=CC=C1[N+](=O)[O-])Br

IUPAC Name

1-bromo-4-nitrobenzene

InChIKey

ZDFBKZUDCQQKAC-UHFFFAOYSA-N

INCHI

1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

Isomeric SMILES

C1=CC(=CC=C1[N+](=O)[O-])Br

WGK Germany

3

RTECS

CY9040550

UN Number

2732(liquid)3459(solid)

Packing Group

III

Molecular Weight

202.01

Beilstein

636964

Reaxy-Rn

636964

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636964&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: 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Insoluble in water. Almost transparent in hot ethyl alcohol. Soluble in ether
• Boil Point(°C): 255-256 °C
• Melt Point(°C): 124-126 °C
• Molecular Weight: 202.010 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 200.943 Da
• Monoisotopic Mass: 200.943 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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