4-Methoxyphenyl Trifluoromethanesulfonate - ≥97%(GC) , CAS No.66107-29-7

CAS: 66107-29-7 Cat. No.: M158648 Molecular Weight: 256.2 EC Number: 677-567-1

GRADE & PURITY ≥97%(GC)

Synonyms

SY051190 | 4-Methoxyphenyl trifluoromethanesulfonate | AKOS015916708 | D84257 | (4-methoxyphenyl) trifluoromethanesulfonate | 4-Methoxyphenyltriflate | PS-11204 | A835337 | Trifluoromethanesulfonic Acid 4-Methoxyphenyl Ester | DTXSID70973474 | 4-trifluoro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY051190 | 4-Methoxyphenyl trifluoromethanesulfonate | AKOS015916708 | D84257 | (4-methoxyphenyl) trifluoromethanesulfonate | 4-Methoxyphenyltriflate | PS-11204 | A835337 | Trifluoromethanesulfonic Acid 4-Methoxyphenyl Ester | DTXSID70973474 | 4-trifluoro

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488190409
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190409
• Canonical Smiles: COC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• IUPAC Name: (4-methoxyphenyl) trifluoromethanesulfonate
• InChIKey: XSTNIRWDULKNJE-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3O4S/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11/h2-5H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F
• Molecular Weight: 256.2
• Reaxy-Rn: 2283462
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2283462&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Trifluoromethanesulfonates Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Trifluoromethanesulfonate - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Organosulfonic acid ester - Sulfonic acid ester - Methanesulfonate - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Trihalomethane - Ether - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Halomethane - Organic oxide - Alkyl halide - Alkyl fluoride - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Refractive Index: 1.45
• Boil Point(°C): 92°C/3.5mmHg(lit.)
• Molecular Weight: 256.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 256.002 Da
• Monoisotopic Mass: 256.002 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 311.000
• 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