3-Chloro-2,6-difluorobenzoic acid

Base Information

• Chemical Name: 3-Chloro-2,6-difluorobenzoic acid
• CAS No.: 225104-76-7
• Molecular Formula: C7H3 Cl F2 O2
• Molecular Weight: 192.549
• Hs Code.: 2916399090
• European Community (EC) Number: 630-263-2
• DSSTox Substance ID: DTXSID40378533
• Wikidata: Q72518324
• Mol file: 225104-76-7.mol

Synonyms:3-chloro-2,6-difluorobenzoic acid;225104-76-7;2,6-Difluoro-3-chlorobenzoic acid;Benzoic acid, 3-chloro-2,6-difluoro-;3-Chloro-2,6-difluorobenzoicacid;3-Chloro-2,6-difluoro-Benzoicacid;MFCD01631322;SCHEMBL1467095;AMY3005;DTXSID40378533;APQTVWJSXBBNEI-UHFFFAOYSA-N;AKOS005258302;CS-W021895;AS-32812;FT-0615314;3-Chloro-2,6-difluorobenzoic acid, AldrichCPR;A18478;EN300-115828

Chemical Property of 3-Chloro-2,6-difluorobenzoic acid

Chemical Property:

• Vapor Pressure: 0.00484mmHg at 25°C
• Melting Point: 126-128oC
• Boiling Point: 265℃
• PKA: 1.97±0.10(Predicted)
• Flash Point: 114℃
• PSA: 37.30000
• Density: 1.573
• LogP: 2.31640
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 191.9789634
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

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

3-Chloro-2,6-difluorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1F)C(=O)O)F)Cl

Technology Process of 3-Chloro-2,6-difluorobenzoic acid

There total 1 articles about 3-Chloro-2,6-difluorobenzoic 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:

carbon dioxide (124-38-9,18923-20-1) + 1-chloro-2,4-difluorobenzene (1435-44-5) → 2,6-difluoro-3-chlorobenzoic acid (225104-76-7)

Guidance literature:

With 18-crown-6 ether; cesium fluoride; lithium tert-butoxide; at 120 ℃; for 15h; under 760.051 Torr; Sealed tube;

DOI:10.1021/acs.orglett.1c03866

Reference yield: 97.0%

2,6-difluoro-3-chlorobenzoic acid (225104-76-7) → (3-chloro-2,6-difluoro-phenyl)-methanol (252004-35-6)

Guidance literature:

With dimethylsulfide borane complex; In tetrahydrofuran; at 20 ℃; for 12h;

Reference yield: 97.0%

2,6-difluoro-3-chlorobenzoic acid (225104-76-7) → potassium 3-chloro-2,6-difluorobenzoate (1208262-29-6)

Guidance literature:

With potassium tert-butylate; In ethanol; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/ol100008q

upstream raw materials:

carbon dioxide

1-chloro-2,4-difluorobenzene

Downstream raw materials:

C₁₃H₁₅ClF₂O₂

1-chloro-2,4-difluorobenzene

potassium 3-chloro-2,6-difluorobenzoate

2-(3-chloro-2,6-difluorophenyl)-4-(trifluoromethyl)-1H-imidazole

Refernces