Cas no 1805459-97-5 (Methyl 2,6-bis(trifluoromethyl)-3-fluorobenzoate)

Methyl 2,6-bis(trifluoromethyl)-3-fluorobenzoate is a fluorinated aromatic ester characterized by its high electron-withdrawing properties due to the presence of trifluoromethyl and fluorine substituents. This compound is particularly valuable in synthetic organic chemistry as a versatile intermediate for constructing complex molecules, including pharmaceuticals and agrochemicals. The trifluoromethyl groups enhance stability and lipophilicity, while the fluorine atom further influences reactivity and binding interactions. Its robust structure makes it suitable for use in cross-coupling reactions, nucleophilic substitutions, and other transformations requiring electron-deficient aromatic systems. The ester functionality also allows for further derivatization, offering flexibility in downstream applications. This compound is typically handled under inert conditions due to its sensitivity to moisture.
Methyl 2,6-bis(trifluoromethyl)-3-fluorobenzoate structure
1805459-97-5 structure
Product Name:Methyl 2,6-bis(trifluoromethyl)-3-fluorobenzoate
CAS No:1805459-97-5
MF:C10H5F7O2
MW:290.13432765007
CID:4954735
Update Time:2025-11-05

Methyl 2,6-bis(trifluoromethyl)-3-fluorobenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 2,6-bis(trifluoromethyl)-3-fluorobenzoate
    • Inchi: 1S/C10H5F7O2/c1-19-8(18)6-4(9(12,13)14)2-3-5(11)7(6)10(15,16)17/h2-3H,1H3
    • InChI Key: GEJMNRRYUCVWPK-UHFFFAOYSA-N
    • SMILES: FC1=CC=C(C(F)(F)F)C(C(=O)OC)=C1C(F)(F)F

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 2
  • Complexity: 336
  • XLogP3: 3.6
  • Topological Polar Surface Area: 26.3

Methyl 2,6-bis(trifluoromethyl)-3-fluorobenzoate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A015009014-1g
Methyl 2,6-bis(trifluoromethyl)-3-fluorobenzoate
1805459-97-5 97%
1g
1,445.30 USD 2021-06-21
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