3-Isoxazolecarboxylic acid

Base Information

• Chemical Name: 3-Isoxazolecarboxylic acid
• CAS No.: 3209-71-0
• Molecular Formula: C4H3NO3
• Molecular Weight: 113.073
• Hs Code.: 2934999090
• European Community (EC) Number: 819-129-6
• DSSTox Substance ID: DTXSID20461134
• Wikidata: Q72486665
• Mol file: 3209-71-0.mol

Synonyms:3209-71-0;3-Isoxazolecarboxylic acid;Isoxazole-3-carboxylic acid;1,2-oxazole-3-carboxylic Acid;isoxazolecarboxylic acid;Isoxazole-3-carboxylicacid;MFCD06738796;isoxazole-3-carboxylic;SCHEMBL109365;DTXSID20461134;AKOS000505618;3-isoxazolecarboxylic acid, AldrichCPR;CS-W008200;PB26232;AC-14396;SY031545;TS-01566;AM20090462;FT-0649203;EN300-22245;A821129;A1-00857;J-503837;F8887-4797;Z147642256

Chemical Property of 3-Isoxazolecarboxylic acid

Chemical Property:

• Vapor Pressure: 0.000125mmHg at 25°C
• Melting Point: 149 °C
• Refractive Index: 1.516
• Boiling Point: 321.2 °C at 760 mmHg
• PKA: 3.39±0.10(Predicted)
• Flash Point: 148.1 °C
• PSA: 63.33000
• Density: 1.449 g/cm³
• LogP: 0.37280
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 113.011292958
• Heavy Atom Count: 8
• Complexity: 104

Purity/Quality:

98%9% ^*data from raw suppliers

Isoxazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CON=C1C(=O)O

Technology Process of 3-Isoxazolecarboxylic acid

There total 11 articles about 3-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:

→ isoxazole-3-carboxylic acid (3209-71-0) + isoxazole-5-carboxylic acid (21169-71-1)

Guidance literature:

With hydrogenchloride; hydroxylamine; anschliessend Erhitzen des Reaktionsprodukts mit K₂Cr₂O₇ in H₂SO₄;

Reference yield:

ethyl 5-ethoxy-4,5-dihydroisoxazole-3-carboxylate (90088-46-3) → isoxazole-3-carboxylic acid (3209-71-0)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In water;

Reference yield:

pyrographite (7440-44-0) + ethyl 5-ethoxy-4,5-dihydroisoxazole-3-carboxylate (90088-46-3) → isoxazole-3-carboxylic acid (3209-71-0)

Guidance literature:

With hydrogenchloride; sodium hydroxide; hydroxylamine hydrochloride; sodium hydrogencarbonate; In ethanol; water; butanone;

upstream raw materials:

3-isopropenyl-isoxazole

3.3'-Bi-isoxazol

isoxazole-3-carboxaldehyde

di-isoxazol-3-yl ketone

Downstream raw materials:

isoxazole-3-carboxylic acid methyl ester