3-(2-Chlorophenyl)-5-isoxazolecarboxylic acid

Base Information

• Chemical Name: 3-(2-Chlorophenyl)-5-isoxazolecarboxylic acid
• CAS No.: 338982-12-0
• Molecular Formula: C₁₀H₆ClNO₃
• Molecular Weight: 223.616
• Hs Code.: 2934999090
• European Community (EC) Number: 847-411-9
• DSSTox Substance ID: DTXSID70376926
• Wikidata: Q82165866
• Mol file: 338982-12-0.mol

Synonyms:338982-12-0;3-(2-Chlorophenyl)-5-isoxazolecarboxylic acid;3-(2-chlorophenyl)-1,2-oxazole-5-carboxylic acid;3-(2-chlorophenyl)isoxazole-5-carboxylic acid;3-(2-Chloro-phenyl)-isoxazole-5-carboxylic acid;SCHEMBL1751462;DTXSID70376926;VKVLLEXFHZRIFS-UHFFFAOYSA-N;MFCD01935954;AKOS000303234;11L-369S;CS-0216283;FT-0677674;3-(2-chlorophenyl)isoxazole-5-carboxylicacid;EN300-380447;3-(2-chlorophenyl)-isoxazole-5-carboxylic acid;A875160;Z369737824

Chemical Property of 3-(2-Chlorophenyl)-5-isoxazolecarboxylic acid

Chemical Property:

• Melting Point: 157-159°C
• Boiling Point: 436.4±35.0 °C(Predicted)
• PKA: 2.12±0.10(Predicted)
• PSA: 63.33000
• Density: 1.440±0.06 g/cm3(Predicted)
• LogP: 2.69320
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 223.0036207
• Heavy Atom Count: 15
• Complexity: 249

Purity/Quality:

98%min ^*data from raw suppliers

3-(2-Chlorophenyl)-5-isoxazolecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NOC(=C2)C(=O)O)Cl

Technology Process of 3-(2-Chlorophenyl)-5-isoxazolecarboxylic acid

There total 2 articles about 3-(2-Chlorophenyl)-5-isoxazolecarboxylic 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:

2-chloro-benzaldehyde (89-98-5) → 3-(2-chlorophenyl)-5-isoxazolylcarboxylic acid (338982-12-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: triethylamine; hydroxylamine hydrochloride / methanol / 4 h / 20 °C

2.1: potassium chloride / water / 0.5 h / 20 °C

2.2: 4 h / 20 °C

3.1: lithium hydroxide monohydrate / tetrahydrofuran; water / 1 h / 20 °C

With lithium hydroxide monohydrate; potassium chloride; hydroxylamine hydrochloride; triethylamine; In tetrahydrofuran; methanol; water;

Reference yield:

2-chloro benzaldehyde oxime (3717-28-0) → 3-(2-chlorophenyl)-5-isoxazolylcarboxylic acid (338982-12-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium chloride / water / 0.5 h / 20 °C

1.2: 4 h / 20 °C

2.1: lithium hydroxide monohydrate / tetrahydrofuran; water / 1 h / 20 °C

With lithium hydroxide monohydrate; potassium chloride; In tetrahydrofuran; water;

Reference yield:

3-(2-chlorophenyl)-5-isoxazolylcarboxylic acid (338982-12-0) → C10H5Cl2NO2

Guidance literature:

With thionyl chloride; for 7h; Heating;

DOI:10.1002/jccs.200700092

upstream raw materials:

2-chloro-benzaldehyde

2-chloro benzaldehyde oxime

Refernces