3,5-Dimethoxyphenyl trifluoromethanesulfonate - ≥97% , CAS No.60319-09-7

CAS: 60319-09-7 Cat. No.: D469427 Molecular Weight: 286.22 EC Number: 624-950-6

GRADE & PURITY ≥97%

Synonyms

3,5-Dimethoxyphenyltriflate | AKOS015916410 | 3,5-DIMETHOXYPHENOL TRIFLUOROMETHANE, 9 | 3,5-Dimethoxyphenyl triflate | 3,5-Dimethoxyphenyl trifluoromethanesulfonate | 3,5-Dimethoxyphenyl trifluoromethanesulfonate, 97% | SCHEMBL1713657 | DTXSID90407746 | (

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3, 5-Dimethoxyphenyltriflate | AKOS015916410 | 3, 5-DIMETHOXYPHENOL TRIFLUOROMETHANE, 9 | 3, 5-Dimethoxyphenyl triflate | 3, 5-Dimethoxyphenyl trifluoromethanesulfonate | 3, 5-Dimethoxyphenyl trifluoromethanesulfonate, 97% | SCHEMBL1713657 | DTXSID90407746 | (

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)OS(=O)(=O)C(F)(F)F)OC
• IUPAC Name: (3,5-dimethoxyphenyl) trifluoromethanesulfonate
• InChIKey: XCOBIQQRDHVTAN-UHFFFAOYSA-N
• INCHI: 1S/C9H9F3O5S/c1-15-6-3-7(16-2)5-8(4-6)17-18(13,14)9(10,11)12/h3-5H,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1)OS(=O)(=O)C(F)(F)F)OC
• WGK Germany: 3
• Molecular Weight: 286.22
• Reaxy-Rn: 1994914
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1994914&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Trifluoromethanesulfonates Phenoxy compounds Anisoles 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: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Trifluoromethanesulfonate - Anisole - Phenol ether - Alkyl aryl ether - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Trihalomethane - Ether - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Halomethane - Alkyl halide - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Molecular Weight: 286.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 286.012 Da
• Monoisotopic Mass: 286.012 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 349.000
• 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