Methyl 3,5-difluorobenzoate

Base Information

• Chemical Name: Methyl 3,5-difluorobenzoate
• CAS No.: 216393-55-4
• Molecular Formula: C₈H₆F₂O₂
• Molecular Weight: 172.131
• Hs Code.: 2916399090
• European Community (EC) Number: 624-328-4
• DSSTox Substance ID: DTXSID30379539
• Nikkaji Number: J2.667.982F
• Wikidata: Q82169392
• Mol file: 216393-55-4.mol

Synonyms:Methyl 3,5-difluorobenzoate;216393-55-4;3,5-Difluorobenzoic acid methyl ester;Benzoic acid, 3,5-difluoro-, methyl ester;MFCD01318160;SCHEMBL521670;Methyl-3,5-difluorophenylacetate;DTXSID30379539;JBEJPGWPXIIQBB-UHFFFAOYSA-N;AKOS007930283;PS-8667;SY019193;CS-0128916;FT-0628510;EN300-175262;A815555

Chemical Property of Methyl 3,5-difluorobenzoate

Chemical Property:

• Vapor Pressure: 0.288mmHg at 25°C
• Melting Point: 23-27 °C(lit.)
• Refractive Index: n20/D 1.4740(lit.)
• Boiling Point: 202.7 °C at 760 mmHg
• Flash Point: 74.6 °C
• PSA: 26.30000
• Density: 1.268 g/cm³
• LogP: 1.75140
• Storage Temp.: Room temperature.
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.03358575
• Heavy Atom Count: 12
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

Methyl3,5-Difluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): XnXi
• Hazard Codes: Xn,Xi
• Statements: 22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC(=C1)F)F

Technology Process of Methyl 3,5-difluorobenzoate

There total 1 articles about Methyl 3,5-difluorobenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.91%

methanol (67-56-1) + 3,5-difluorobenzoic acid (455-40-3) → methyl 3,5-difluorobenzoate (216393-55-4)

Guidance literature:

3,5-difluorobenzoic acid; With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 0 - 20 ℃; for 3h;

methanol; In dichloromethane;

Reference yield: 82.2%

methyl 3,5-difluorobenzoate (216393-55-4) → dideutero(3,5-difluorophenyl)methanol (1620579-73-8)

Guidance literature:

With lithium aluminium deuteride; In tetrahydrofuran; at 0 ℃; for 1h; Inert atmosphere;

Reference yield: 22.0%

phenylacetic acid (103-82-2) + methyl 3,5-difluorobenzoate (216393-55-4) → 1-(3,5-difluorophenyl)-2-phenylethanone (181697-20-1)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; N,N-dimethyl-formamide; at -4 ℃; Inert atmosphere;

DOI:10.1021/acs.jmedchem.1c00235

upstream raw materials:

methanol

3,5-difluorobenzoic acid

Downstream raw materials:

C₁₀H₈F₂O

4-(4-methylpiperazin-1-yl)-6-(3,5-difluorophenyl)-1,3,5-triazin-2-amine

dideutero(3,5-difluorophenyl)methanol

C₈H₆⁽²⁾H₂F₂O₃S

Refernces

• 1、 -. "HETEROCYCLIC COMPOUNDS AS PROTEIN KINASE INHIBITORS". Paragraph 0406. . Retrieved 2014/06/23.