2,3,4,5,6-Pentabromoethylbenzene - ≥95% , CAS No.85-22-3

CAS: 85-22-3 Cat. No.: P358414 Molecular Weight: 500.65 EC Number: 201-593-0 PubChem CID: 6800

GRADE & PURITY ≥95%

Synonyms

2,3,4,5,6-Pentabromoethylbenzene | BRN 3133073 | 697LYO57KP | UNII-697LYO57KP | 1,2,3,4,5-Pentabromo-6-ethylbenzene # | FIAXCDIQXHJNIX-UHFFFAOYSA-N | EB 80 | EINECS 201-593-0 | 2,3,4,5,6-Pentabromoethylbenzene, analytical standard | DTXSID7021782 | FT-063

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2, 3, 4, 5, 6-Pentabromoethylbenzene | BRN 3133073 | 697LYO57KP | UNII-697LYO57KP | 1, 2, 3, 4, 5-Pentabromo-6-ethylbenzene # | FIAXCDIQXHJNIX-UHFFFAOYSA-N | EB 80 | EINECS 201-593-0 | 2, 3, 4, 5, 6-Pentabromoethylbenzene, analytical standard | DTXSID7021782 | FT-063

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
• IUPAC Name: 1,2,3,4,5-pentabromo-6-ethylbenzene
• InChIKey: FIAXCDIQXHJNIX-UHFFFAOYSA-N
• INCHI: 1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3
• Isomeric SMILES: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
• WGK Germany: 2
• RTECS: DA6639000
• PubChem CID: 6800
• Molecular Weight: 500.65

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: 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

• Solubility: Chloroform (Slightly), Methanol (Slightly, heated)
• Melt Point(°C): 130-134° C
• Molecular Weight: 500.640 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 499.627 Da
• Monoisotopic Mass: 495.631 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• 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