2-Pyridyl Trifluoromethanesulfonate - ≥98%(GC) , CAS No.65007-00-3

CAS: 65007-00-3 Cat. No.: P160048 Molecular Weight: 227.16 Beilstein Registry Number: 21(5)2,11 EC Number: 625-602-6 PubChem CID: 3947626

GRADE & PURITY ≥98%(GC)

Synonyms

P1840 | Trifluoromethanesulfonic Acid 2-Pyridyl Ester | AKOS017344854 | BS-44035 | D92165 | 2-Pyridyl trifluoromethanesulfonate, 98% | 2-Pyridyl trifluoromethanesulfonate | 2-pyridyl trifluoromethane-sulfonate | 2-Pyridyl triflate | 2-PyridylTrifluorometh

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

2-Pyridyl trifluoromethanesulfonate is a heterocyclic building block.

Specifications

Synonyms

P1840 | Trifluoromethanesulfonic Acid 2-Pyridyl Ester | AKOS017344854 | BS-44035 | D92165 | 2-Pyridyl trifluoromethanesulfonate, 98% | 2-Pyridyl trifluoromethanesulfonate | 2-pyridyl trifluoromethane-sulfonate | 2-Pyridyl triflate | 2-PyridylTrifluorometh

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488194642
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194642
• Canonical Smiles: C1=CC=NC(=C1)OS(=O)(=O)C(F)(F)F
• IUPAC Name: pyridin-2-yl trifluoromethanesulfonate
• InChIKey: COLRMVLTWJTLFJ-UHFFFAOYSA-N
• INCHI: 1S/C6H4F3NO3S/c7-6(8,9)14(11,12)13-5-3-1-2-4-10-5/h1-4H
• Isomeric SMILES: C1=CC=NC(=C1)OS(=O)(=O)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 3947626
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 227.16
• Beilstein: 21(5)2,11
• Reaxy-Rn: 1464004

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Sulfonic acid esters Pyridines and derivatives Organosulfonic acid esters Sulfonyls Methanesulfonates Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethanesulfonate - Pyridine - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Sulfonyl - Heteroaromatic compound - Trihalomethane - Azacycle - Organoheterocyclic compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl 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

• Sensitivity: air sensitive
• Refractive Index: 1.435
• Flash Point(°F): 80.6 °F
• Flash Point(°C): 27°C(lit.)
• Boil Point(°C): 108°C/25mmHg(lit.)
• Molecular Weight: 227.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 226.986 Da
• Monoisotopic Mass: 226.986 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 282.000
• 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