2,7-Dibromodibenzo[b,e][1,4]dioxin - ≥98% , CAS No.39073-07-9

CAS: 39073-07-9 Cat. No.: D404274 Molecular Weight: 341.99

GRADE & PURITY ≥98%

Synonyms

BS-46790 | D90402 | D5528 | 2,7-Dibromodibenzo[b,e][1,4]dioxin | 2,7-Dibromodibenzo[b,e][1,4]dioxine | Dibenzo(b,e)(1,4)dioxin, 2,7-dibromo- | 2,7-DIBROMODIBENZO-P-DIOXIN | 2,7-Dibromodibenzo(b,e)(1,4)dioxin | SCHEMBL46718 | Dibenzo[b,e][1,4]dioxin, 2,7-d

Storage

Room temperature

Specifications

Synonyms

BS-46790 | D90402 | D5528 | 2, 7-Dibromodibenzo[b, e][1, 4]dioxin | 2, 7-Dibromodibenzo[b, e][1, 4]dioxine | Dibenzo(b, e)(1, 4)dioxin, 2, 7-dibromo- | 2, 7-DIBROMODIBENZO-P-DIOXIN | 2, 7-Dibromodibenzo(b, e)(1, 4)dioxin | SCHEMBL46718 | Dibenzo[b, e][1, 4]dioxin, 2, 7-d

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753568
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753568
• Canonical Smiles: C1=CC2=C(C=C1Br)OC3=C(O2)C=C(C=C3)Br
• IUPAC Name: 2,7-dibromodibenzo-p-dioxin
• InChIKey: FPZRQZSGNKQNMF-UHFFFAOYSA-N
• INCHI: 1S/C12H6Br2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H
• Isomeric SMILES: C1=CC2=C(C=C1Br)OC3=C(O2)C=C(C=C3)Br
• Molecular Weight: 341.99
• Reaxy-Rn: 206424
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=206424&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxins
      • Subclass Benzo-p-dioxins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxins
• Subclass: Benzo-p-dioxins
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzo-p-dioxins
• Alternative Parents: Diarylethers Benzenoids Aryl bromides Oxacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzo-p-dioxin - Diaryl ether - Benzenoid - Aryl halide - Aryl bromide - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzo-p-dioxins. These are compounds containing a dibenzo-p-dioxin moiety, which consists of two benzene connected by a para-dioxin ring.
• 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

Associated Targets(Human)

AHR Tclin Aryl hydrocarbon receptor (1 Activities)

Discover Target: AHR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 196 °C
• Molecular Weight: 341.980 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 341.871 Da
• Monoisotopic Mass: 339.873 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 16
• 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