3-Methyl-5-phenyl-4-isoxazolecarbonyl chloride

Base Information

• Chemical Name: 3-Methyl-5-phenyl-4-isoxazolecarbonyl chloride
• CAS No.: 91182-77-3
• Molecular Formula: C11H8 Cl N O2
• Molecular Weight: 221.64000
• Hs Code.: 2934999090
• European Community (EC) Number: 638-929-4
• DSSTox Substance ID: DTXSID50380147
• Wikidata: Q82170233
• Mol file: 91182-77-3.mol

Synonyms:91182-77-3;3-METHYL-5-PHENYL-4-ISOXAZOLECARBONYL CHLORIDE;3-Methyl-5-phenylisoxazole-4-carbonyl chloride;3-methyl-5-phenyl-1,2-oxazole-4-carbonyl chloride;SCHEMBL893014;DTXSID50380147;YVFYIVAJRVFJHR-UHFFFAOYSA-N;MFCD03086121;BP-10368;FT-0616107;3-Methyl-5-phenylisoxazole-4-carbonylchloride;J-512877

Chemical Property of 3-Methyl-5-phenyl-4-isoxazolecarbonyl chloride

Chemical Property:

• Vapor Pressure: 1.21E-05mmHg at 25°C
• Boiling Point: 369.1oC at 760 mmHg
• Flash Point: 177oC
• PSA: 43.10000
• Density: 1.278g/cm3
• LogP: 3.02900
• Storage Temp.: Store under Nitrogen
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 221.0243562
• Heavy Atom Count: 15
• Complexity: 241

Purity/Quality:

98%Min ^*data from raw suppliers

3-Methyl-5-phenyl-4-isoxazolecarbonylChloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: R34:Causes burns.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

Useful:

• Canonical SMILES: CC1=NOC(=C1C(=O)Cl)C2=CC=CC=C2

Technology Process of 3-Methyl-5-phenyl-4-isoxazolecarbonyl chloride

There total 2 articles about 3-Methyl-5-phenyl-4-isoxazolecarbonyl chloride 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:

3-methyl-5-phenyl-isoxazole-4-carboxylic acid (17153-21-8) → 3-methyl-5-phenylisoxazole-4-carbonyl chloride (91182-77-3)

Guidance literature:

With thionyl chloride;

Reference yield:

→ 3-methyl-5-phenylisoxazole-4-carbonyl chloride (91182-77-3)

Guidance literature:

Reference yield: 70.0%

3-methyl-5-phenylisoxazole-4-carbonyl chloride (91182-77-3) + tert-butyl alcohol (75-65-0) → 3-methyl-5-phenylisoxazole-4-carboxylic acid tert-butyl ester (927178-21-0)

Guidance literature:

With pyridine; In dichloromethane; at 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2006.08.052

upstream raw materials:

3-methyl-5-phenyl-isoxazole-4-carboxylic acid

Downstream raw materials:

3-methyl-1-(3-methyl-5-phenyl-isoxazole-4-carbonyl)-6-nitro-1H-indazole

3-methyl-5-phenylisoxazole-4-carboxylic acid tert-butyl ester

3-bromomethyl-5-phenylisoxazole-4-carboxylic acid tert-butyl ester

[2-chloro-4-(4-chlorocarbonyl-5-phenylisoxazol-3-ylmethoxy)phenyl]acetic acid methyl ester