2,2-Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propane - ≥95% , CAS No.21850-44-2

CAS: 21850-44-2 Cat. No.: B152795 Molecular Weight: 943.62 EC Number: 244-617-5

GRADE & PURITY ≥95%

Synonyms

PROPANE, 2,2-BIS(3,5-DIBROMO-4-(2,3-DIBROMOPROPOXY)PHENYL)- | 2,2-BIS(4-(2,3-DIBROMOPROPYLOXY)-3,5-DIBROMOPHENYL)PROPANE | Q27294521 | 2,2-Bis[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propane | 4,4'-ISOPROPYLIDENEBIS(2,6-DIBROMO-1-(2,3-DIBROMOPROPOXY)BENZ

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PROPANE, 2, 2-BIS(3, 5-DIBROMO-4-(2, 3-DIBROMOPROPOXY)PHENYL)- | 2, 2-BIS(4-(2, 3-DIBROMOPROPYLOXY)-3, 5-DIBROMOPHENYL)PROPANE | Q27294521 | 2, 2-Bis[3, 5-dibromo-4-(2, 3-dibromopropoxy)phenyl]propane | 4, 4'-ISOPROPYLIDENEBIS(2, 6-DIBROMO-1-(2, 3-DIBROMOPROPOXY)BENZ

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488183610
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183610
• Canonical Smiles: CC(C)(C1=CC(=C(C(=C1)Br)OCC(CBr)Br)Br)C2=CC(=C(C(=C2)Br)OCC(CBr)Br)Br
• IUPAC Name: 1,3-dibromo-5-[2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl]-2-(2,3-dibromopropoxy)benzene
• InChIKey: LXIZRZRTWSDLKK-UHFFFAOYSA-N
• INCHI: 1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3
• Isomeric SMILES: CC(C)(C1=CC(=C(C(=C1)Br)OCC(CBr)Br)Br)C2=CC(=C(C(=C2)Br)OCC(CBr)Br)Br
• Molecular Weight: 943.62
• Reaxy-Rn: 11050974
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11050974&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropanes Phenoxy compounds Phenol ethers Bromobenzenes Alkyl aryl ethers Aryl bromides Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Ether - Organohalogen compound - Alkyl halide - Organic oxygen compound - Alkyl bromide - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 117℃
• Molecular Weight: 943.600 g/mol
• XLogP3: 10.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 943.485 Da
• Monoisotopic Mass: 935.493 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 472.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Chun-Ying Xu, Yuan-Yuan Cui, Cheng-Xiong Yang.  (2023)  Fabrication of magnetic Fe3O4 doped β-cyclodextrin microporous organic network for the efficient extraction of endocrine disrupting chemicals from food takeaway boxes.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38171066] [10.1016/j.chroma.2023.464625]

2. Rui Hou, Siqi Zhang, Qianyi Huang, Lang Lin, Hengxiang Li, Jingxi Li, Shan Liu, Chengjun Sun, Xiangrong Xu.  (2023)  Role of Gastrointestinal Microbiota from Crucian Carp in Microbial Transformation and Estrogenicity Modification of Novel Plastic Additives.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:37462611] [10.1021/acs.est.3c03595]

3. Tianning Chen, Pengfei Ye, Chen Yuan, Ling Fang, Nan Li, Guosheng Chen, Junlang Qiu, Fang Zhu, Gangfeng Ouyang.  (2025)  Investigating the impact of novel brominated flame retardants (NBFRs) on metabolite and nutritional profiles in aquatic organisms by in vivo solid-phase microextraction (SPME).  Advances in Sample Preparation,      [PMID:] [10.1016/j.sampre.2025.100212]