p-Dibromobenzene - ≥97% , CAS No.106-37-6

CAS: 106-37-6 Cat. No.: D104691 Molecular Weight: 235.91 Beilstein Registry Number: 1904543 EC Number: 203-390-2

GRADE & PURITY ≥97%

Synonyms

2,5-dibromobenzene | Cbz-S-Phenyl-D-Cys | Benzene, 1,4-dibromo- | 1,4-dibromo benzene | EN300-19642 | DIBROMOBENZENE, 1,4- | Z104474572 | Benzene,4-dibromo- | MFCD00000089 | BP-10917 | FT-0606853 | NCGC00163984-02 | D0297 | P-DIBROMOBENZENE [MI] | HSDB 27

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 5-dibromobenzene | Cbz-S-Phenyl-D-Cys | Benzene, 1, 4-dibromo- | 1, 4-dibromo benzene | EN300-19642 | DIBROMOBENZENE, 1, 4- | Z104474572 | Benzene, 4-dibromo- | MFCD00000089 | BP-10917 | FT-0606853 | NCGC00163984-02 | D0297 | P-DIBROMOBENZENE [MI] | HSDB 27

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488180568
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180568
• Canonical Smiles: C1=CC(=CC=C1Br)Br
• IUPAC Name: 1,4-dibromobenzene
• InChIKey: SWJPEBQEEAHIGZ-UHFFFAOYSA-N
• INCHI: 1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1Br)Br
• WGK Germany: 2
• RTECS: CZ1791000
• UN Number: 2711
• Molecular Weight: 235.91
• Beilstein: 1904543
• Reaxy-Rn: 1904543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1904543&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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 bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• External Descriptors: dibromobenzene

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

Associated Targets(non-human)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, easily soluble in benzene and chloroform.
• Sensitivity: Light sensitive.
• Flash Point(°F): 212 °F
• Flash Point(°C): ≥100℃
• Boil Point(°C): 219°C
• Melt Point(°C): 89°C
• Molecular Weight: 235.900 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 235.866 Da
• Monoisotopic Mass: 233.868 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 54.900
• 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

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