5-Bromo-1,3-difluoro-2-iodobenzene - ≥97%(GC) , CAS No.160976-02-3

CAS: 160976-02-3 Cat. No.: B133240 Molecular Weight: 318.89 EC Number: 678-230-1

GRADE & PURITY ≥97%(GC)

Synonyms

A810211 | B3058 | 4-bromo-2,6-difluoro-1-iodobenzene | AKOS005254968 | FT-0746828 | Benzene, 5-bromo-1,3-difluoro-2-iodo- | STL554368 | AM61337 | DTXSID70382224 | 2,6-Difluoro-4-Bromo Iodobenzene | DS-1698 | 1-Bromo-3,5-difluoro-4-iodobenzene | MFCD018611

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A810211 | B3058 | 4-bromo-2, 6-difluoro-1-iodobenzene | AKOS005254968 | FT-0746828 | Benzene, 5-bromo-1, 3-difluoro-2-iodo- | STL554368 | AM61337 | DTXSID70382224 | 2, 6-Difluoro-4-Bromo Iodobenzene | DS-1698 | 1-Bromo-3, 5-difluoro-4-iodobenzene | MFCD018611

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488193879
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193879
• Canonical Smiles: C1=C(C=C(C(=C1F)I)F)Br
• IUPAC Name: 5-bromo-1,3-difluoro-2-iodobenzene
• InChIKey: NLWAKVGODLJALJ-UHFFFAOYSA-N
• INCHI: 1S/C6H2BrF2I/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
• Isomeric SMILES: C1=C(C=C(C(=C1F)I)F)Br
• Molecular Weight: 318.89
• Reaxy-Rn: 9551420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9551420&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: Iodobenzenes
• Alternative Parents: Fluorobenzenes Bromobenzenes Aryl iodides Aryl fluorides Aryl bromides Organoiodides Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Iodobenzene - Fluorobenzene - Bromobenzene - Aryl iodide - Aryl halide - Aryl fluoride - Aryl bromide - Hydrocarbon derivative - Organoiodide - Organofluoride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.
• 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: Soluble in Methanol
• Melt Point(°C): 41.0 to 45.0 °C
• Molecular Weight: 318.880 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 317.835 Da
• Monoisotopic Mass: 317.835 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• 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