2-Benzyloxy-1-methylpyridinium triflate - ≥97% , CAS No.882980-43-0

CAS: 882980-43-0 Cat. No.: B348723 Molecular Weight: 349.33 EC Number: 626-181-1

GRADE & PURITY ≥97%

Synonyms

AKOS025394890 | SCHEMBL527491 | 2-Benzyloxy-1-methylpyridinium Trifluoromethanesulfonate | F21243 | 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate | Bn-OPT, Dudley Reagent | 2-Benzyloxy-1-methylpyridinium triflate,96% | Bn-OPT, Dudley R

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

2-Benzyloxy-1-methylpyridinium triflate is a novel reagent for benzyl protection of alcohols under neutral conditions. Promotes selective formation of benzyl esters of carboxylic acids in presence of triethylamine.

Specifications

Synonyms

AKOS025394890 | SCHEMBL527491 | 2-Benzyloxy-1-methylpyridinium Trifluoromethanesulfonate | F21243 | 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate | Bn-OPT, Dudley Reagent | 2-Benzyloxy-1-methylpyridinium triflate, 96% | Bn-OPT, Dudley R

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[N+]1=CC=CC=C1OCC2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: 1-methyl-2-phenylmethoxypyridin-1-ium;trifluoromethanesulfonate
• InChIKey: DUXHYQYOPHEFGC-UHFFFAOYSA-M
• INCHI: 1S/C13H14NO.CHF3O3S/c1-14-10-6-5-9-13(14)15-11-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h2-10H,11H2,1H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C[N+]1=CC=CC=C1OCC2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
• WGK Germany: 3
• Molecular Weight: 349.33
• Reaxy-Rn: 10396793
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10396793&ln=

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: Alkyl aryl ethers N-methylpyridinium compounds Benzene and substituted derivatives Pyridinium derivatives Sulfonyls Heteroaromatic compounds Methanesulfonates Organosulfonic acids Trihalomethanes Azacyclic compounds Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides Organonitrogen compounds Organic cations
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Alkyl aryl ether - N-methylpyridinium - Monocyclic benzene moiety - Pyridine - Benzenoid - Pyridinium - Methanesulfonate - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Trihalomethane - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Halomethane - Organic oxide - Organic oxygen compound - Alkyl halide - Organic cation - 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: light and moisture and heat sensitive
• Melt Point(°C): 85-91° C
• Molecular Weight: 349.330 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 349.06 Da
• Monoisotopic Mass: 349.06 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 322.000
• 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: 2

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