3,5-Bis(pentafluorothio)bromobenzene - ≥95% , CAS No.432028-10-9

CAS: 432028-10-9 Cat. No.: B1016414 Molecular Weight: 409.11 EC Number: 800-338-6 PubChem CID: 10158396

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1S(F)(F)(F)(F)F)Br)S(F)(F)(F)(F)F
• IUPAC Name: [3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-pentafluoro-λ6-sulfane
• InChIKey: DGYQEZASMTZUGL-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrF10S2/c7-4-1-5(18(8,9,10,11)12)3-6(2-4)19(13,14,15,16)17/h1-3H
• Isomeric SMILES: C1=C(C=C(C=C1S(F)(F)(F)(F)F)Br)S(F)(F)(F)(F)F
• PubChem CID: 10158396
• Molecular Weight: 409.11

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 Organosulfur compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organosulfur compound - 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

• Melt Point(°C): 65-67
• Molecular Weight: 409.100 g/mol
• XLogP3: 9.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 407.87 Da
• Monoisotopic Mass: 407.87 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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