4-Chloro-2-fluorobenzoic acid

Base Information

• Chemical Name: 4-Chloro-2-fluorobenzoic acid
• CAS No.: 446-30-0
• Molecular Formula: C7H4ClFO2
• Molecular Weight: 174.559
• Hs Code.: 29163990
• European Community (EC) Number: 207-162-3
• NSC Number: 190363
• UNII: MU5ZEU8Q5V
• DSSTox Substance ID: DTXSID60196236
• Nikkaji Number: J196.140C
• Wikidata: Q72450550
• Mol file: 446-30-0.mol

Synonyms:4-Chloro-2-fluorobenzoic acid;446-30-0;2-fluoro-4-chlorobenzoic acid;Benzoic acid, 4-chloro-2-fluoro-;MFCD00042468;MU5ZEU8Q5V;EINECS 207-162-3;NSC-190363;4-chloro-2-fluoro-benzoic acid;4-Chloro-2-fluorobenzoicacid;NSC190363;UNII-MU5ZEU8Q5V;3-fluoro-2-methylbenzenamine;SCHEMBL392840;4-chloro-2-fluoro benzoic acid;DTXSID60196236;CK2227;4-Chloro-2-fluorobenzoic acid, 98%;AKOS001281794;AC-3932;AM61552;CS-W017485;NSC 190363;PS-8621;NCGC00337421-01;BP-11471;SY005386;A7042;A7085;C1668;FT-0618017;EN300-21714;AB01330555-02;W-106184;F0001-1215;Z104510482

Chemical Property of 4-Chloro-2-fluorobenzoic acid

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Vapor Pressure: 0.00259mmHg at 25°C
• Melting Point: 204-208 °C(lit.)
• Boiling Point: 274.7 °C at 760 mmHg
• PKA: 3.04±0.10(Predicted)
• Flash Point: 119.9 °C
• PSA: 37.30000
• Density: 1.477 g/cm³
• LogP: 2.17730
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: insoluble
• XLogP3: 2.3
• 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:

4-Chloro-2-fluorobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)F)C(=O)O
• Uses: 4-Chloro-2-fluorobenzoic acid may be used in the following studies:As starting reagent for the synthesis of furosemide.Synthesis of 4′-chloro-2′-fluoroacetophenone.Synthesis of novel herbicidal isoxazolecarboxamides. Preparation of potential liquid crystals.

Technology Process of 4-Chloro-2-fluorobenzoic acid

There total 6 articles about 4-Chloro-2-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: 89.0%

4-chloro-2-fluorotoluene (452-75-5) → 4-chloro-2-fluorobenzoic acid (446-30-0)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); oxygen; cobalt(II) diacetate tetrahydrate; acetic acid; sodium bromide; at 130 ℃; for 1.5h; under 9000.9 Torr; Reagent/catalyst; Green chemistry;

Reference yield: 77.0%

4’-chloro-2’-fluoroacetophenone (175711-83-8) → 4-chloro-2-fluorobenzoic acid (446-30-0)

Guidance literature:

With copper (II) nitrate tetrahydrate; oxygen; In acetonitrile; at 180 ℃; for 1.5h; under 18751.9 Torr; Green chemistry;

Reference yield:

C13H18ClFO2Si → 4-chloro-2-fluorobenzoic acid (446-30-0)

Guidance literature:

With methanol; sodium hydroxide; In water; at 20 - 50 ℃; for 6h; Inert atmosphere;

upstream raw materials:

4-chloro-2-fluorotoluene

4-chloro-2-fluorobenzoic acid methyl ester

4’-chloro-2’-fluoroacetophenone

Downstream raw materials:

4-chloro-2-fluorobenzoyl chloride

4-chloro-2-fluorobenzonitrile

(4-chloro-2-fluorophenyl)methanol

2-fluoro-4-chloroaniline

Refernces

• 1、 -. "Synthesis method of 2-fluoro-4-halogen benzoic acid". Paragraph 0039; 0042-0043; 0059; 0062-0063. . Retrieved 2021/04/17.
• 2、 Boyarskiy, Vadim P.,Fonari, Marina S.,Khaybulova, Tatiana S.,Gdaniec, Maria,Simonov, Yurii A.. "Chemoselectivity of cobalt-catalysed carbonylation-A reliable platform for the synthesis of fluorinated benzoic acids". experimental part. p. 81 - 85. Retrieved 2010/03/04.