1,2-Dibromobenzene - ≥97% , CAS No.583-53-9

CAS: 583-53-9 Cat. No.: D107944 Formula: C₆H₄Br₂ Molecular Weight: 235.9 Beilstein Registry Number: 970241 EC Number: 209-507-3

GRADE & PURITY ≥97%

Synonyms

BENZENE,1,2-DIBROMO | AKOS000121579 | NSC 60643 | MFCD00000057 | UN2711 | 1,2-DIBROMOBENZENE | SCHEMBL29314 | AM87079 | DTXSID0022064 | UNII-52K9W7U6EH | 1,2 dibromobenzene | CHEBI:37152 | Q5L1S3J96A | J-503806 | ortho-Dibromobenzene | AS-12663 | D0168 |

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Overview

1,2-Dibromobenzene is used as a precursor in the preparation of 3-(2-bromophenylthio)-4H-[1]benzopyran-4-one using copper as a reagent. It is involved in the preparation of isoindoloquinazolinones by the carbonylation reaction with 2-aminobenzyl amine using palladium as the catalyst.

Specifications

Synonyms

BENZENE,1,2-DIBROMO | AKOS000121579 | NSC 60643 | MFCD00000057 | UN2711 | 1,2-DIBROMOBENZENE | SCHEMBL29314 | AM87079 | DTXSID0022064 | UNII-52K9W7U6EH | 1,2 dibromobenzene | CHEBI:37152 | Q5L1S3J96A | J-503806 | ortho-Dibromobenzene | AS-12663 | D0168 |

Specifications & Purity

≥97%

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Purity

≥97%

Names and Identifiers

Pubchem Sid

504752117

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752117

Canonical Smiles

C1=CC=C(C(=C1)Br)Br

IUPAC Name

1,2-dibromobenzene

InChIKey

WQONPSCCEXUXTQ-UHFFFAOYSA-N

INCHI

1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H

Isomeric SMILES

C1=CC=C(C(=C1)Br)Br

WGK Germany

3

Molecular Weight

235.9

Beilstein

970241

Reaxy-Rn

970241

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970241&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• External Descriptors: dibromobenzene

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with ethanol, ethyl ether, acetone, chloroform, acetic acid, benzene, petroleum ether and tetrachloromethane. Immiscible with water.
• Sensitivity: Light sensitive.
• x_refractive_index: 1.611
• x_flash_point_drop_fahrenheit: 197.6 °F
• x_flash_point_drop_centigrade: 92 °C
• x_boil_point_char: 224°C
• x_melt_point_char: 4-6°C
• Molecular Weight: 235.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 235.866 Da
• Monoisotopic Mass: 233.868 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 62.900
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 583-53-9, the molecular formula is C6H4Br2, and the molecular weight is 235.9 g/mol. InChIKey WQONPSCCEXUXTQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.