4-Bromodiphenyl Ether - ≥97%(GC) , CAS No.101-55-3

CAS: 101-55-3 Cat. No.: B153002 Molecular Weight: 249.11 Beilstein Registry Number: 6(1)105 EC Number: 202-952-4

GRADE & PURITY ≥97%(GC)

Synonyms

Phenyl (4-bromophenyl) ether | 1-bromo-4-phenoxy-benzene;4-BROMODIPHENYLETHER | 4-Bromodiphenyl ether, 99% | PS-7501 | P-BROMOPHENYL PHENYL ETHER | UNII-N19SE3QCFN | CHEBI:77421 | NCGC00254405-01 | P-BROMOPHENYL PHENYL ETHER [HSDB] | 4-Bromophenyl phenyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Phenyl (4-bromophenyl) ether | 1-bromo-4-phenoxy-benzene;4-BROMODIPHENYLETHER | 4-Bromodiphenyl ether, 99% | PS-7501 | P-BROMOPHENYL PHENYL ETHER | UNII-N19SE3QCFN | CHEBI:77421 | NCGC00254405-01 | P-BROMOPHENYL PHENYL ETHER [HSDB] | 4-Bromophenyl phenyl

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488180485
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180485
• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)Br
• IUPAC Name: 1-bromo-4-phenoxybenzene
• InChIKey: JDUYPUMQALQRCN-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)Br
• WGK Germany: 3
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 249.11
• Beilstein: 6(1)105
• Reaxy-Rn: 1308972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1308972&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: organobromine compound - aromatic ether

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)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.6070 to 1.6100
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 305°C
• Melt Point(°C): 18 °C
• Molecular Weight: 249.100 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 247.984 Da
• Monoisotopic Mass: 247.984 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 158.000
• 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, 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]

2. 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]

3. Qin Xing, Wu Chu, Niu Dechao, Qin Limei, Wang Xia, Wang Qigang, Li Yongsheng.  (2021)  Peroxisome inspired hybrid enzyme nanogels for chemodynamic and photodynamic therapy.  Nature Communications,  12  (1): (1-15).  [PMID:34475406] [10.1038/s41467-021-25561-z]

4. Fei Zhang, Zhe Li, Yaoming Liu, Binsheng Yang, Hui Qiao, Jie Chai, Guangming Wen, Bin Liu.  (2020)  Rational construction of AIEgens with wide color tunability and their specific lipid droplet imaging applications.  Journal of Materials Chemistry B,  8  (41): (9533-9543).  [PMID:33000854] [10.1039/D0TB01806F]

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]