4-Chloro-3-fluorobenzoic acid

Base Information

• Chemical Name: 4-Chloro-3-fluorobenzoic acid
• CAS No.: 403-17-8
• Molecular Formula: C7H4ClFO2
• Molecular Weight: 174.559
• Hs Code.: 29163990
• European Community (EC) Number: 630-058-8
• DSSTox Substance ID: DTXSID00371424
• Wikidata: Q72450564
• Mol file: 403-17-8.mol

Synonyms:4-Chloro-3-fluorobenzoic acid;403-17-8;3-fluoro-4-chlorobenzoic acid;Benzoic acid, 4-chloro-3-fluoro-;MFCD00143290;4-chloro-3-fluorobenzoicacid;4-chloro-3-fluoro-benzoic Acid;SCHEMBL479072;4-chloro-3-fluoro benzoic acid;DTXSID00371424;QPIBHIXKUQKNFP-UHFFFAOYSA-N;AKOS005258534;AC-3197;AM61514;CS-W008099;PS-8619;SY005008;A6746;C2891;FT-0618065;EN300-51231;J-512479;Z636292752;PERFLUORO(2,5-DIMETHYL-3,6-DIOXANONANOIC)ACIDMETHYLESTER

Chemical Property of 4-Chloro-3-fluorobenzoic acid

Chemical Property:

• Melting Point: 190-192 °C
• Refractive Index: 1.497
• Boiling Point: 287.4 °C at 760 mmHg
• PKA: 3.63±0.10(Predicted)
• Flash Point: 127.6 °C
• PSA: 37.30000
• Density: 1.477 g/cm³
• LogP: 2.17730
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO, Methanol
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.9883852
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

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

4-Chloro-3-fluorobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25-37-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)F)Cl
• Uses: 4-Chloro-3-fluorobenzoic Acid is a very useful precursor. It is a reagent used to synthesize 6-Hydroxy Albaconazole (H761395) which is a metabolite of Albaconazole (A511450), an antifungal agent as neuroprotectant.

Technology Process of 4-Chloro-3-fluorobenzoic acid

There total 9 articles about 4-Chloro-3-fluorobenzoic 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: 94.2%

1-chloro-2-fluoro-4-methylbenzene (5527-94-6) + acetic acid (64-19-7,77671-22-8) → 4-chloro-3-fluorobenzoic acid (403-17-8)

Guidance literature:

With sulfuric acid; manganese(II) acetate; ozone; at 15 ℃; for 10h;

Reference yield: 84.0%

1-chloro-2-fluoro-4-methylbenzene (5527-94-6) → 4-chloro-3-fluorobenzoic acid (403-17-8)

Guidance literature:

With cerium(III) chloride; 1,1,1-trichloroethanol; oxygen; In acetonitrile; at 60 ℃; Irradiation;

DOI:10.1007/s11426-021-1032-7

Reference yield:

4-chloro-3-fluorobenzaldehyde (5527-95-7) → 4-chloro-3-fluorobenzoic acid (403-17-8)

Guidance literature:

With sodium chlorite; aminosulfonic acid; In water; tert-butyl alcohol; at 0 - 20 ℃; for 96h;

upstream raw materials:

4-chloro-3-fluorobenzaldehyde

n-butyllithium

2-chloro-5-bromofluorobenzene

sodium chlorite

Downstream raw materials:

4-chloro-3-fluoro-2-(methylsulphenyl)benzoic acid

2-bromo-4-chloro-3-fluorobenzamide

2-bromo-4-chloro-3-fluorobenzonitrile

(E)-methyl 3-(3-chloro-6-cyano-2-fluorophenyl)acrylate

Refernces

• 1、 -. "Continuous production method for industrially preparing 2,3-difluorobenzotrifluoride and 3,4-difluorobenzonitrile". . . Retrieved 2018/03/24.
• 2、 -. "DIAMINE DERIVATIVES". Page 233. . Retrieved 2008/06/13.