3,4-Difluoro-2-methylbenzoic acid

Base Information

• Chemical Name: 3,4-Difluoro-2-methylbenzoic acid
• CAS No.: 157652-31-8
• Molecular Formula: C8H6F2O2
• Molecular Weight: 172.131
• Hs Code.: 2916399090
• European Community (EC) Number: 642-736-0
• DSSTox Substance ID: DTXSID60478307
• Wikidata: Q82311608
• Mol file: 157652-31-8.mol

Synonyms:3,4-Difluoro-2-methylbenzoic acid;157652-31-8;3,4-Difluoro-2-methylbenzoicacid;Benzoic acid, 3,4-difluoro-2-methyl-;3,4-Difluoro-2-methyl-benzoic acid;MFCD07777153;SCHEMBL107175;DTXSID60478307;AGUUCAUQWFAFPR-UHFFFAOYSA-N;AKOS005255149;AM62250;CS-W017618;GS-3670;METHYL3,3,3-TRIMETHOXYPROPIONATE;AC-26932;SY110167;A3468;FT-0653891;EN300-107964;W-201423

Chemical Property of 3,4-Difluoro-2-methylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.00392mmHg at 25°C
• Melting Point: 152-156℃
• Refractive Index: 1.511
• Boiling Point: 268 °C at 760 mmHg
• PKA: 3.52±0.25(Predicted)
• Flash Point: 115.9 °C
• PSA: 37.30000
• Density: 1.359 g/cm³
• LogP: 1.97140
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 172.03358575
• Heavy Atom Count: 12
• Complexity: 184

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,4-Difluoro-2-methylbenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1F)F)C(=O)O
• Uses: 3,4-Difluoro-2-methylbenzoic acid, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used in medicine field, electronic industry and polymer material.

Technology Process of 3,4-Difluoro-2-methylbenzoic acid

There total 8 articles about 3,4-Difluoro-2-methylbenzoic acid 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: 97.7%

3,4-difluoro-2-methylbenzoic acid methyl ester (160775-14-4) → 3,4-difluoro-2-methyl benzoic acid (157652-31-8)

Guidance literature:

With methanol; water; sodium hydroxide; at 20 ℃; Reagent/catalyst;

Reference yield: 91.0%

1-bromo-3,4-difluoro-2-methyl-benzene (847502-81-2) + carbon dioxide (124-38-9,18923-20-1) → 3,4-difluoro-2-methyl benzoic acid (157652-31-8)

Guidance literature:

1-bromo-3,4-difluoro-2-methyl-benzene; With isopropylmagnesium chloride; In tetrahydrofuran; at 0 ℃; for 24h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; at 0 ℃; for 4h; Inert atmosphere;

Reference yield: 88.0%

1-bromo-3,4-difluoro-2-methyl-benzene (847502-81-2) + methyl chloroformate (79-22-1) → 3,4-difluoro-2-methyl benzoic acid (157652-31-8)

Guidance literature:

1-bromo-3,4-difluoro-2-methyl-benzene; With iodine; magnesium; In 2-methyltetrahydrofuran; at 75 - 80 ℃; for 3h; Inert atmosphere; Large scale;

methyl chloroformate; In 2-methyltetrahydrofuran; at 8 - 20 ℃; for 6h; Inert atmosphere; Large scale;

With sodium hydroxide; In 2-methyltetrahydrofuran; methanol; water; at 65 ℃; for 8.5h; Reagent/catalyst; Large scale;

DOI:10.1021/acs.oprd.5b00037

upstream raw materials:

1-bromo-3,4-difluoro-2-methyl-benzene

carbon dioxide

1,2-difluoro-3-methyl-benzene

methyl chloroformate

Downstream raw materials:

C₂₅H₂₂FN₃O₄S

[7-(6-aminopyridin-3-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)-phenyl]methanone

3-fluoro-2-methyl-4-(methylsulfonyl)benzoic acid

3-fluoro-2-methyl-4-(thiomethyl)benzoic acid

Refernces

• 1、 -. "Synthetic method 3-4 -difluoro -2 - methylbenzoic acid and intermediate thereof". Paragraph 0061-0065. . Retrieved 2021/08/25.
• 2、 -. "Xofluza sulfur-containing heterocyclic compound, intermediate and preparation method thereof". Paragraph 0096-0098. . Retrieved 2020/03/17.