2-Chloro-3,4-difluorobenzoic acid

Base Information

• Chemical Name: 2-Chloro-3,4-difluorobenzoic acid
• CAS No.: 150444-93-2
• Molecular Formula: C7H3ClF2O2
• Molecular Weight: 192.549
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID00434124
• Nikkaji Number: J2.695.970E
• Wikidata: Q82248451
• Mol file: 150444-93-2.mol

Synonyms:2-Chloro-3,4-difluorobenzoic acid;150444-93-2;MFCD18415556;SCHEMBL2579411;DTXSID00434124;2-Chloro-3,4-difluorobenzoicacid;OXEOUORGNJUNFN-UHFFFAOYSA-N;CL9582;AKOS016000929;DS-5886;Benzoic acid, 2-chloro-3,4-difluoro-;SY108619;CS-0157199

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

Chemical Property:

• Boiling Point: 277.9±35.0 °C(Predicted)
• PKA: 2.48±0.28(Predicted)
• PSA: 37.30000
• Density: 1.573±0.06 g/cm3(Predicted)
• LogP: 2.31640
• Storage Temp.: Sealed in dry,Room Temperature
• 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:

99% ^*data from raw suppliers

2-Chloro-3,4-difluorobenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1C(=O)O)Cl)F)F

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

There total 2 articles about 2-Chloro-3,4-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: 85.0%

3,4-Difluorobenzoic acid (455-86-7) → 2-chloro-3,4-difluorobenzoic acid (150444-93-2)

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:

hexachloroethane (67-72-1) + 3,4-Difluorobenzoic acid (455-86-7) → 2-chloro-3,4-difluorobenzoic acid (150444-93-2)

Guidance literature:

3,4-Difluorobenzoic acid; With N,N,N,N,-tetramethylethylenediamine; sec.-butyllithium; In tetrahydrofuran; cyclohexane; at -78 ℃; for 1h;

hexachloroethane; In tetrahydrofuran; cyclohexane; at -78 - 20 ℃; for 1h;

With water; In tetrahydrofuran; cyclohexane;

Reference yield: 87.0%

N,O-dimethylhydroxylamine*hydrochloride (6638-79-5) + 2-chloro-3,4-difluorobenzoic acid (150444-93-2) → 2-chloro-3,4-difluoro-N-methoxy-N-methylbenzamide

Guidance literature:

2-chloro-3,4-difluorobenzoic acid; With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃; for 0.166667h; Inert atmosphere;

N,O-dimethylhydroxylamine*hydrochloride; In N,N-dimethyl-formamide; at 20 ℃;

upstream raw materials:

3,4-Difluorobenzoic acid

hexachloroethane

Downstream raw materials:

2-chloro-3,4-difluorobenzoic acid amide

[(2-chloro-3,4-difluorophenyl)methyl]amine hydrochloride

N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(1,4-dimethyl-1H-pyrazol-5-yl)acetamide

N-[(2-chloro-3,4-difluorophenyl)methyl]-2-[4-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]acetamide

Refernces

• 1、 -. "HETEROARYLDIHYDROPYRIMIDINE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS". Page/Page column 83. . Retrieved 2019/01/17.
• 2、 -. "Novel Receptor Antagonists and Their Methods of Use". Page/Page column 21. . Retrieved 2008/06/13.