2,3-Dibromobutane - ≥97%, mixture of isomers , CAS No.5408-86-6

CAS: 5408-86-6 Cat. No.: D741889 Molecular Weight: 215.91 Beilstein Registry Number: 1718916 EC Number: 226-476-1

GRADE & PURITY ≥97%, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(C)Br)Br
• IUPAC Name: 2,3-dibromobutane
• InChIKey: BXXWFOGWXLJPPA-UHFFFAOYSA-N
• INCHI: 1S/C4H8Br2/c1-3(5)4(2)6/h3-4H,1-2H3
• Isomeric SMILES: CC(C(C)Br)Br
• WGK Germany: 3
• Molecular Weight: 215.91
• Beilstein: 1718916
• Reaxy-Rn: 1718916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718916&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organobromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organobromides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organobromides
• Alternative Parents: Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organobromide - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organobromides. These are compounds containing a chemical bond between a carbon atom and a bromine atom.
• 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

• Refractive Index: 1.5126
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 65°C
• Boil Point(°C): 157°C
• Molecular Weight: 215.910 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 215.897 Da
• Monoisotopic Mass: 213.899 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 30.500
• 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. Liang Chen, Jun Tang, Qi Zhang, Jianli Wang.  (2016)  Linear amphiphilic TEMPO-grafted poly(ether sulfone) as polymeric interfacial catalyst: Synthesis, self-assembly behavior, and application.  REACTIVE & FUNCTIONAL POLYMERS,      [PMID:] [10.1016/j.reactfunctpolym.2016.06.005]