Cas no 76437-38-2 (methyl 2,3,5,6-tetrafluoro-4-methylbenzoate)

methyl 2,3,5,6-tetrafluoro-4-methylbenzoate structure
76437-38-2 structure
Product Name:methyl 2,3,5,6-tetrafluoro-4-methylbenzoate
CAS No:76437-38-2
MF:C9H6F4O2
MW:222.136356830597
CID:1780054
PubChem ID:14520264
Update Time:2025-04-24

methyl 2,3,5,6-tetrafluoro-4-methylbenzoate Chemical and Physical Properties

Names and Identifiers

    • methyl 2,3,5,6-tetrafluoro-4-methylbenzoate
    • benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-, methyl ester
    • LogP
    • AT29709
    • Methyl 4-methyl-2,3,5,6-tetrafluorobenzoate
    • SCHEMBL523604
    • RHPNCDOQOUOQOZ-UHFFFAOYSA-N
    • 76437-38-2
    • Inchi: 1S/C9H6F4O2/c1-3-5(10)7(12)4(9(14)15-2)8(13)6(3)11/h1-2H3
    • InChI Key: RHPNCDOQOUOQOZ-UHFFFAOYSA-N
    • SMILES: FC1C(=C(C(=O)OC)C(=C(C=1C)F)F)F

Computed Properties

  • Exact Mass: 222.03039208g/mol
  • Monoisotopic Mass: 222.03039208g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 232
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.5
  • Topological Polar Surface Area: 26.3?2

methyl 2,3,5,6-tetrafluoro-4-methylbenzoate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Alichem
A015008310-250mg
Methyl 2,3,5,6-tetrafluoro-4-methylbenzoate
76437-38-2 97%
250mg
$499.20 2023-09-01
Alichem
A015008310-500mg
Methyl 2,3,5,6-tetrafluoro-4-methylbenzoate
76437-38-2 97%
500mg
$831.30 2023-09-01
Alichem
A015008310-1g
Methyl 2,3,5,6-tetrafluoro-4-methylbenzoate
76437-38-2 97%
1g
$1519.80 2023-09-01

Additional information on methyl 2,3,5,6-tetrafluoro-4-methylbenzoate

Methyl 2,3,5,6-Tetrafluoro-4-Methylbenzoate (CAS No. 76437-38-2): A Comprehensive Overview

Methyl 2,3,5,6-tetrafluoro-4-methylbenzoate (CAS No. 76437-38-2) is a highly fluorinated aromatic compound that has garnered significant attention in various scientific and industrial applications. This compound is characterized by its unique structure, which includes a benzoate ester group and multiple fluorine atoms strategically positioned on the aromatic ring. The presence of these fluorine atoms imparts distinctive chemical properties, making it a valuable material in fields such as pharmaceuticals, agrochemicals, and advanced materials.

Recent studies have highlighted the potential of methyl 2,3,5,6-tetrafluoro-4-methylbenzoate in enhancing the stability and bioavailability of drug molecules. Fluorine substitution in aromatic compounds is known to increase lipophilicity and reduce metabolic susceptibility, which are critical factors in drug design. Researchers have explored its role as an intermediate in the synthesis of complex fluorinated pharmaceuticals, particularly in the development of antiviral and anticancer agents.

In the realm of agrochemicals, methyl 2,3,5,6-tetrafluoro-4-methylbenzoate has been investigated for its potential as a precursor in the synthesis of herbicides and insecticides. Its high stability under environmental conditions makes it an attractive candidate for agricultural applications. Recent advancements in green chemistry have also led to the exploration of more sustainable synthesis methods for this compound.

The synthesis of methyl 2,3,5,6-tetrafluoro-4-methylbenzoate typically involves multi-step processes that include fluorination reactions and esterification. One common approach is the nucleophilic aromatic substitution (NAS) method, where fluorine atoms are introduced at specific positions on the aromatic ring. This process requires precise control over reaction conditions to ensure high yields and selectivity.

From a structural perspective, methyl 2,3,5,6-tetrafluoro-4-methylbenzoate exhibits a high degree of symmetry due to the placement of fluorine atoms at positions 2, 3

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