3-Phenyl-4-isoxazolecarboxylic acid

Base Information

• Chemical Name: 3-Phenyl-4-isoxazolecarboxylic acid
• CAS No.: 18718-84-8
• Molecular Formula: C10H7 N O3
• Molecular Weight: 189.17
• Hs Code.: 2934999090
• European Community (EC) Number: 849-118-1
• DSSTox Substance ID: DTXSID80522396
• Nikkaji Number: J3.168.024G
• Wikidata: Q82387616
• Mol file: 18718-84-8.mol

Synonyms:18718-84-8;3-Phenyl-4-isoxazolecarboxylic acid;3-Phenylisoxazole-4-carboxylic acid;3-Phenyl-1,2-oxazole-4-carboxylic acid;4-Isoxazolecarboxylicacid,3-phenyl-(7CI,8CI,9CI);4-Isoxazolecarboxylic acid, 3-phenyl-;phenylisoxazole-4-carboxylic;SCHEMBL1225673;DTXSID80522396;SZKVGVRLYVFVFP-UHFFFAOYSA-N;3-Phenylisoxazole-4-carboxylicacid;MFCD18381943;AKOS005229059;BS-37414;CS-0449014;EN300-193301;G27629;Z1198369260

Chemical Property of 3-Phenyl-4-isoxazolecarboxylic acid

Chemical Property:

• Melting Point: 167-168 °C
• Boiling Point: 372.7±22.0 °C(Predicted)
• PKA: 2.48±0.10(Predicted)
• PSA: 63.33000
• Density: 1.320±0.06 g/cm3(Predicted)
• LogP: 2.03980
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.042593085
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

97% ^*data from raw suppliers

3-Phenylisoxazole-4-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NOC=C2C(=O)O

Technology Process of 3-Phenyl-4-isoxazolecarboxylic acid

There total 10 articles about 3-Phenyl-4-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: 90.5%

4-dimethylaminomethylene-3-phenyl-4-hydroisoxazol-5-one (5272-46-8) → 3-phenyl-4-isoxazolecarboxylic acid (18718-84-8)

Guidance literature:

4-dimethylaminomethylene-3-phenyl-4-hydroisoxazol-5-one; With water; sodium hydroxide; at 40 ℃; for 1h;

With hydrogenchloride; In water; pH=2 - 3;

Reference yield: 90.2%

3-phenyl-4-methoxycarbonyl-2-isoxazole (50899-16-6) → 3-phenyl-4-isoxazolecarboxylic acid (18718-84-8)

Guidance literature:

With hydrogenchloride; acetic acid;

Reference yield: 90.2%

→ 3-phenyl-4-isoxazolecarboxylic acid (18718-84-8)

Guidance literature:

upstream raw materials:

3-phenyl-4-vinyl-isoxazole

ethyl 3-phenyl-isoxazole-4-carboxylate

benzonitrile oxide

β-carboxynitroethylene