4-(Trifluoromethyl)phenyl trifluoromethanesulphonate - ≥98% , CAS No.146397-87-7

CAS: 146397-87-7 Cat. No.: T587297 Molecular Weight: 294.17 PubChem CID: 10565698

GRADE & PURITY ≥98%

Synonyms

AKOS040767392 | BS-52717 | DTXSID30441866 | trifluoromethanesulfonic acid [4-(trifluoromethyl)phenyl] ester | [4-(trifluoromethyl)phenyl] tris(fluoranyl)methanesulfonate | Methanesulfonic acid, 1,1,1-trifluoro-, 4-(trifluoromethyl)phenyl ester | E83923 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS040767392 | BS-52717 | DTXSID30441866 | trifluoromethanesulfonic acid [4-(trifluoromethyl)phenyl] ester | [4-(trifluoromethyl)phenyl] tris(fluoranyl)methanesulfonate | Methanesulfonic acid, 1, 1, 1-trifluoro-, 4-(trifluoromethyl)phenyl ester | E83923 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(F)(F)F)OS(=O)(=O)C(F)(F)F
• IUPAC Name: [4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
• InChIKey: DJHQEXVEXPOXGG-UHFFFAOYSA-N
• INCHI: 1S/C8H4F6O3S/c9-7(10,11)5-1-3-6(4-2-5)17-18(15,16)8(12,13)14/h1-4H
• Isomeric SMILES: C1=CC(=CC=C1C(F)(F)F)OS(=O)(=O)C(F)(F)F
• PubChem CID: 10565698
• Molecular Weight: 294.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Trifluoromethanesulfonates Phenoxy compounds Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Trifluoromethanesulfonate - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Halomethane - Alkyl fluoride - Organic oxide - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 294.170 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 293.979 Da
• Monoisotopic Mass: 293.979 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 371.000
• 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