3,5-Dimethylisoxazole-4-sulfonyl chloride

Base Information

• Chemical Name: 3,5-Dimethylisoxazole-4-sulfonyl chloride
• CAS No.: 80466-79-1
• Molecular Formula: C5H6ClNO3S
• Molecular Weight: 195.627
• Hs Code.: 29339900
• European Community (EC) Number: 672-861-6
• DSSTox Substance ID: DTXSID10371273
• Wikidata: Q72470787
• Mol file: 80466-79-1.mol

Synonyms:80466-79-1;3,5-dimethylisoxazole-4-sulfonyl chloride;3,5-Dimethylisoxazole-4-sulfonylchloride;3,5-dimethyl-1,2-oxazole-4-sulfonyl chloride;3,5-dimethylisoxazole-4-sulphonyl chloride;3,5-dimethyl-isoxazole-4-sulfonyl chloride;dimethyl-1,2-oxazole-4-sulfonyl chloride;4-ISOXAZOLESULFONYL CHLORIDE, 3,5-DIMETHYL-;MFCD00052554;3,5-dimethyl-4-isoxazolesulfonyl chloride;C5H6ClNO3S;SCHEMBL103900;DTXSID10371273;GZLPFEYTAAXJCP-UHFFFAOYSA-N;AMY23242;STR05901;BBL011651;STK280516;AKOS000117393;CS-W004125;PB28996;3,5-dimethylisoxazol-4-sulfonyl chloride;BP-10976;3,5-dimethylisoxazol-4-sulphonyl chloride;3,5-dimethylisooxazole-4-sulfonyl chloride;BB 0218493;FT-0614697;EN300-11306;A839920;J-511360;3,5-dimethylisoxazole-4-sulfonyl chloride, AldrichCPR;Z89269621;F1983-0025

Chemical Property of 3,5-Dimethylisoxazole-4-sulfonyl chloride

Chemical Property:

• Vapor Pressure: 0.00108mmHg at 25°C
• Melting Point: 39-40 °C
• Refractive Index: 1.504
• Boiling Point: 310.8 °C at 760 mmHg
• PKA: -4.42±0.28(Predicted)
• Flash Point: 141.7 °C
• PSA: 68.55000
• Density: 1.452 g/cm³
• LogP: 2.29970
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 194.9756919
• Heavy Atom Count: 11
• Complexity: 235

Purity/Quality:

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

3,5-Dimethylisoxazole-4-sulfonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 34-36
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C)S(=O)(=O)Cl

Technology Process of 3,5-Dimethylisoxazole-4-sulfonyl chloride

There total 2 articles about 3,5-Dimethylisoxazole-4-sulfonyl 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: 81.0%

→ isoxazole-4-sulfonyl chloride (80466-79-1)

Guidance literature:

Reference yield: 65.0%

3,5-dimethyl-1,2-oxazole (300-87-8) → isoxazole-4-sulfonyl chloride (80466-79-1)

Guidance literature:

With chlorosulfonic acid; at 0 - 150 ℃;

DOI:10.1002/jhet.5570430320

Reference yield: 100.0%

isoxazole-4-sulfonyl chloride (80466-79-1) + 2-amino-4-phenylphenol (1134-36-7) → 3-amino-[1,1'-biphenyl]-4-yl 3,5-dimethylisoxazole-4-sulfonate

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 24h; Reagent/catalyst; Inert atmosphere;

DOI:10.1016/j.tet.2019.03.015

upstream raw materials:

3,5-dimethyl-1,2-oxazole

Downstream raw materials:

1-(3,5-dimethyl-isoxazole-4-sulfonyl)-3,5-dimethyl-1H-pyrazole

N-(4-chlorophenyl)-3,5-dimethyl-4-isoxazolesulfonamide

2-amino-3-methylphenyl 3',5'-dimethylisoxazole-4-sulfonate

Refernces

• 1、 Filimonov, Sergey I.,Korsakov, Mikhail K.,Kravchenko, Dmitry V.,Dorogov, Mikhail V.,Tkachenko, Sergey E.,Ivachtchenko, Alexandre V.. "Convenient synthesis of novel 5-substituted 3-methylisoxazole-4- sulfonamides". . p. 663 - 671. Retrieved 2007/10/03.
• 2、 -. "Process for preparing 3,5-dimethylisoxazole-4-sulphonyl chloride". . . Retrieved 2008/06/13.