3-Chloro-2,4-difluorobenzoic acid

Base Information

• Chemical Name: 3-Chloro-2,4-difluorobenzoic acid
• CAS No.: 154257-75-7
• Molecular Formula: C7H3ClF2O2
• Molecular Weight: 192.549
• Hs Code.: 29163990
• European Community (EC) Number: 630-188-5
• DSSTox Substance ID: DTXSID20378531
• Nikkaji Number: J2.160.017B
• Wikidata: Q72518331
• Mol file: 154257-75-7.mol

Synonyms:3-Chloro-2,4-difluorobenzoic acid;154257-75-7;2,4-difluoro-3-chlorobenzoic acid;3-chloro-2,4-difluoro-benzoic Acid;3-chloro-2,4-difluorobenzoicacid;MFCD01631387;Benzoic acid, 3-chloro-2,4-difluoro-;SCHEMBL364951;DTXSID20378531;YGYZTZAEZMCPSC-UHFFFAOYSA-N;CL8077;AKOS005255324;AM62240;CS-W015798;SB40483;AC-26017;AS-45989;SY032141;C2517;FT-0615306;3-Chloro-2,4-difluorobenzoic acid, AldrichCPR;EN300-122805;Z1201621173

Chemical Property of 3-Chloro-2,4-difluorobenzoic acid

Chemical Property:

• Appearance/Colour: White crystals
• Vapor Pressure: 0.00228mmHg at 25°C
• Melting Point: 174-176 °C
• Boiling Point: 276.707 °C at 760 mmHg
• PKA: 2.84±0.10(Predicted)
• Flash Point: 121.149 °C
• PSA: 37.30000
• Density: 1.574 g/cm³
• LogP: 2.31640
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.3
• 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

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

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-20/21/22-22
• Safety Statements: 26-36-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1C(=O)O)F)Cl)F
• Uses: 2,4-Difluoro-3-chlorobenzoic Acid is a useful synthetic intermediate. It can be used to prepare fungicidal arylpyrazoles or quinolinones as antimicrobials.

Technology Process of 3-Chloro-2,4-difluorobenzoic acid

There total 12 articles about 3-Chloro-2,4-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: 90.0%

carbon dioxide (124-38-9,18923-20-1) + 1-chloro-2,6-difluorobenzene (38361-37-4) → 2,4-difluoro-3-chlorobenzoic acid (154257-75-7)

Guidance literature:

1-chloro-2,6-difluorobenzene; With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; In tetrahydrofuran; hexane; at -75 ℃; for 2h;

carbon dioxide; In tetrahydrofuran; hexane;

DOI:10.1055/s-2005-861787

Reference yield: 60.0%

2,4-difluoro-benzoic acid (1583-58-0) → 2,4-difluoro-3-chlorobenzoic acid (154257-75-7)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; hexachloroethane; sec.-butyllithium; In tetrahydrofuran; 1.) -90 deg C, 30 min, 2.) -78 deg C;

Reference yield: 40.0%

2,3-dimethyl-2,3-diaminobutane (20485-44-3) + hexachloroethane (67-72-1) + 2,4-difluoro-benzoic acid (1583-58-0) → 2,4-difluoro-3-chlorobenzoic acid (154257-75-7)

Guidance literature:

With hydrogenchloride; n-butyllithium; In tetrahydrofuran; hexane; water;

upstream raw materials:

2,4-difluoro-benzoic acid

carbon dioxide

1,3-dichloro-2,4-difluorobenzene

1-chloro-2,6-difluorobenzene

Downstream raw materials:

2,4-difluoro-benzoic acid

5-Bromo-3-chloro-2,4-difluorobenzoic acid

3-chloro-2,4-difluoro-5-nitro-benzoic acid

3-chloro-2,4-difluoro-benzoyl chloride

Refernces

• 1、 Heiss, Christophe,Rausis, Thierry,Schlosser, Manfred. "Promoting or preventing haloaryllithium isomerizations: Differential basicities and solvent effects as the crucial variables". . p. 617 - 621. Retrieved 2007/10/03.
• 2、 -. "Antimicrobial quinolones, their compositions and uses". . . Retrieved 2008/06/13.