Bis(4-bromophenyl) ether - ≥99% , CAS No.2050-47-7

CAS: 2050-47-7 Cat. No.: B102475 Molecular Weight: 328 Beilstein Registry Number: 6(4)1048 EC Number: 218-090-7

GRADE & PURITY ≥99%

Synonyms

4,4'-Dibromodiphenyl oxide | Benzene,1'-oxybis[4-bromo- | CAS-2050-47-7 | PBDE 15 | EN300-1663277 | ETHER, BIS(4-BROMOPHENYL) | FT-0617911 | AKOS005258195 | B0834 | Bis(4-bromophenyl) ether, 99% | MFCD00000095 | NSC 9487 | NSC 1787 | di(4-Bromophenyl)ethe

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Bis-(4-bromophenyl)-ether has been used in the preparation of 4-[4′-(diethoxyphosphoryl)phenoxy]phenyl-phosphonic acid diethyl ester.

Specifications

Synonyms

4, 4'-Dibromodiphenyl oxide | Benzene, 1'-oxybis[4-bromo- | CAS-2050-47-7 | PBDE 15 | EN300-1663277 | ETHER, BIS(4-BROMOPHENYL) | FT-0617911 | AKOS005258195 | B0834 | Bis(4-bromophenyl) ether, 99% | MFCD00000095 | NSC 9487 | NSC 1787 | di(4-Bromophenyl)ethe

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488182228
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182228
• Canonical Smiles: C1=CC(=CC=C1OC2=CC=C(C=C2)Br)Br
• IUPAC Name: 1-bromo-4-(4-bromophenoxy)benzene
• InChIKey: YAWIAFUBXXPJMQ-UHFFFAOYSA-N
• INCHI: 1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H
• Isomeric SMILES: C1=CC(=CC=C1OC2=CC=C(C=C2)Br)Br
• WGK Germany: 3
• RTECS: KN0175000
• Molecular Weight: 328
• Beilstein: 6(4)1048
• Reaxy-Rn: 2050738
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050738&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Phenoxy compound - Phenol ether - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: Air Sensitive
• Boil Point(°C): 338-340°C
• Melt Point(°C): 61-63°C
• Molecular Weight: 328.000 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 327.892 Da
• Monoisotopic Mass: 325.894 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 162.000
• 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

References

1. Yao Ma, Changyu Mao, Xiaodong Du, Chunsheng Xie, Jiangmin Zhou, Xueqin Tao, Zhi Dang, Guining Lu.  (2023)  Insight into the application of magnetic molecularly imprinted polymers in soil-washing effluent: Selective removal of 4,4′-dibromodiphenyl ether, high adaptivity of material and efficient recovery of eluent.  CHEMOSPHERE,      [PMID:37209856] [10.1016/j.chemosphere.2023.138990]

2. Yao Ma, Haoliang Li, Chunsheng Xie, Xiaodong Du, Xueqin Tao, Guining Lu.  (2022)  Treatment of PBDEs from Soil-Washing Effluent by Granular-Activated Carbon: Adsorption Behavior, Influencing Factors and Density Functional Theory Calculation.  Processes,  10  (9): (1815).  [PMID:] [10.3390/pr10091815]

3. Qiuyu Lin, Luyun Xue, Jiannan Sun, Yuanchao Wang, Heyong Cheng.  (2022)  Suzuki C–C Coupling in Paper Spray Ionization: Microsynthesis of Biaryls and High-Sensitivity MS Detection of Aryl Bromides.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:36074999] [10.1021/jasms.2c00192]

4. Yao Ma, Jinfan Chen, Xiaodong Du, Chunsheng Xie, Jiangmin Zhou, Xueqin Tao, Zhi Dang, Guining Lu.  (2022)  Efficient removal of polybrominated diphenyl ethers from soil washing effluent by dummy molecular imprinted adsorbents: Selectivity and mechanisms.  Journal of Environmental Sciences,      [PMID:36804241] [10.1016/j.jes.2022.08.026]

5. Junhui He, Nan Wang, Lihua Zhu, Long Zhao.  (2026)  Efficient remediation of PBDEs in soil by combined chemical leaching and electron beam irradiation.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:41529628] [10.1016/j.jhazmat.2026.141128]