2,5-Bis(4-Bromophenyl)-p-xylene - ≥95% , CAS No.853234-55-6

CAS: 853234-55-6 Cat. No.: B187125 Molecular Weight: 416.1

GRADE & PURITY ≥95%

Synonyms

MFCD11855950 | SCHEMBL13779987 | 4,4''-Dibromo-2',5'-dimethyl-1,1':4',1''-terphenyl | DTXSID20479173 | 2,5-Di(4-bromophenyl)-1,4-diemthylbenzene | 1,4-bis(4-bromophenyl)-2,5-dimethylbenzene | 2,5-Bis(4-Bromophenyl)-p-xylene | AKOS015835663

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD11855950 | SCHEMBL13779987 | 4, 4''-Dibromo-2', 5'-dimethyl-1, 1':4', 1''-terphenyl | DTXSID20479173 | 2, 5-Di(4-bromophenyl)-1, 4-diemthylbenzene | 1, 4-bis(4-bromophenyl)-2, 5-dimethylbenzene | 2, 5-Bis(4-Bromophenyl)-p-xylene | AKOS015835663

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1C2=CC=C(C=C2)Br)C)C3=CC=C(C=C3)Br
• IUPAC Name: 1,4-bis(4-bromophenyl)-2,5-dimethylbenzene
• InChIKey: DLTBZPUNQPKBQY-UHFFFAOYSA-N
• INCHI: 1S/C20H16Br2/c1-13-11-20(16-5-9-18(22)10-6-16)14(2)12-19(13)15-3-7-17(21)8-4-15/h3-12H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1C2=CC=C(C=C2)Br)C)C3=CC=C(C=C3)Br
• Molecular Weight: 416.1
• Reaxy-Rn: 10091542
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10091542&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Terphenyls
• Intermediate Tree Nodes: Not available
• Direct Parent: P-terphenyls
• Alternative Parents: Brominated biphenyls p-Xylenes Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-terphenyl - Brominated biphenyl - Biphenyl - P-xylene - Xylene - Halobenzene - 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 p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 416.100 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 415.96 Da
• Monoisotopic Mass: 413.962 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 306.000
• 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