3-Bromophenyl trifluoromethanesulfonate - ≥98% , CAS No.66107-31-1

CAS: 66107-31-1 Cat. No.: B968981 Molecular Weight: 305.07 PubChem CID: 550207

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Br)OS(=O)(=O)C(F)(F)F
• IUPAC Name: (3-bromophenyl) trifluoromethanesulfonate
• InChIKey: FWCGWAAVEIMOKH-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrF3O3S/c8-5-2-1-3-6(4-5)14-15(12,13)7(9,10)11/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)Br)OS(=O)(=O)C(F)(F)F
• PubChem CID: 550207
• Molecular Weight: 305.07

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Trifluoromethanesulfonates Bromobenzenes Sulfonic acid esters Organosulfonic acid esters Aryl bromides Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Trifluoromethanesulfonate - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Trihalomethane - Alkyl fluoride - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• 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

• Molecular Weight: 305.070 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 303.902 Da
• Monoisotopic Mass: 303.902 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 308.000
• 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