5-Phenylisoxazole-4-carboxylic acid

Base Information

• Chemical Name: 5-Phenylisoxazole-4-carboxylic acid
• CAS No.: 76344-95-1
• Molecular Formula: C10H7 N O3
• Molecular Weight: 189.17
• Hs Code.: 2934999090
• European Community (EC) Number: 624-118-2
• DSSTox Substance ID: DTXSID40564030
• Nikkaji Number: J396.799I
• Wikidata: Q82448598
• Mol file: 76344-95-1.mol

Synonyms:5-Phenylisoxazole-4-carboxylic acid;76344-95-1;5-phenyl-4-isoxazolecarboxylic acid;5-phenyl-1,2-oxazole-4-carboxylic acid;4-Isoxazolecarboxylic acid, 5-phenyl-;SCHEMBL544183;DTXSID40564030;VUVDFZMYJYNLCH-UHFFFAOYSA-N;5-phenylisoxazol-4-carboxylic acid;MFCD05865189;5-(phenyl)isoxazole-4-carboxylic acid;AKOS005265058;LS-05967;5-Phenylisoxazole-4-carboxylic acid, 97%;CS-0307955;E87988;EN300-102300;F2199-0102;Z808584790;4-Chloro-2-trifluoroacetoanilinehydrochloridehydrate(TheintermediateofEfavirenz)

Chemical Property of 5-Phenylisoxazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 151-155 °C(lit.)
• Refractive Index: 1.587
• Boiling Point: 372.728°C at 760 mmHg
• Flash Point: 179.22°C
• PSA: 63.33000
• Density: 1.32g/cm³
• 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:

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

5-Phenylisoxazole-4-carboxylic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=C(C=NO2)C(=O)O

Technology Process of 5-Phenylisoxazole-4-carboxylic acid

There total 4 articles about 5-Phenylisoxazole-4-carboxylic 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: 85.0%

5-phenyl-isoxazole-4-carboxylic acid ethyl ester (50784-69-5) → 5-phenylisoxazole-4-carboxylic acid (76344-95-1)

Guidance literature:

With hydrogenchloride; water; In methanol; Heating;

DOI:10.1016/S0040-4020(02)00903-1

Reference yield:

(E)-ethyl 2-(N,N-dimethylaminomethyliden) benzoylacetate (66129-60-0) → 5-phenylisoxazole-4-carboxylic acid (76344-95-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / NH₂OH*HCl / methanol / 1 h / Heating

2: 78 percent / conc.HCl, AcOH / 7 h / Heating

With hydrogenchloride; hydroxylamine hydrochloride; acetic acid; In methanol;

Reference yield:

4-chloromethyl-5-phenyl-isoxazole (103030-37-1) → 5-phenylisoxazole-4-carboxylic acid (76344-95-1)

Guidance literature:

With potassium dichromate; sulfuric acid;

upstream raw materials:

4-chloromethyl-5-phenyl-isoxazole

5-phenyl-isoxazole-4-carboxylic acid ethyl ester

(E)-ethyl 2-(N,N-dimethylaminomethyliden) benzoylacetate

ethyl 3-oxo-3-phenylpropionate

Downstream raw materials:

5-phenylisoxazole-4-carbonyl chloride

1-[(5-phenyl-4-isoxazolyl)carbonyl]-piperidine

4-[(5-phenyl-4-isoxazolyl)carbonyl]-morpholine

N-(4-trifluoromethylphenyl)-5-phenylisoxazole-4carboxamide

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