3,5-Dimethylisoxazole-4-carbonyl chloride

Base Information

• Chemical Name: 3,5-Dimethylisoxazole-4-carbonyl chloride
• CAS No.: 31301-45-8
• Molecular Formula: C6H6ClNO2
• Molecular Weight: 159.572
• Hs Code.: 29349990
• European Community (EC) Number: 673-076-1
• DSSTox Substance ID: DTXSID00371242
• Nikkaji Number: J1.581.245A
• Wikidata: Q72470773
• Mol file: 31301-45-8.mol

Synonyms:3,5-dimethylisoxazole-4-carbonyl chloride;31301-45-8;3,5-dimethyl-1,2-oxazole-4-carbonyl chloride;4-Isoxazolecarbonyl chloride, 3,5-dimethyl-;3,5-dimethylisoxazole-4-carbonylchloride;dimethyl-1,2-oxazole-4-carbonyl chloride;3,5-dimethylisoxasole-4-carbonyl chloride;MFCD00052555;3,5-dimethyl-4-isoxazolecarbonyl chloride;SCHEMBL193631;DTXSID00371242;MPYGFFPGJMGVSW-UHFFFAOYSA-N;3-dimethylaminophenyldimethylcarbamate;BBL037778;STK506167;AKOS005172452;3,5-dimethyIsoxazole-4-carbonyl chloride;BP-10977;3,5 dimethylisoxazole-4-carbonyl chloride;3,5-Dimethyl-isoxazole-4-carbonyl chloride;BB 0260071;D4706;FT-0614695;EN300-141824;3,5-Dimethylisoxazole-4-carboxylic acid chloride;A820792;J-511359;3,5-Dimethylisoxazole-4-carbonyl chloride, AldrichCPR

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

Chemical Property:

• Vapor Pressure: 0.038mmHg at 25°C
• Refractive Index: 1.499
• Boiling Point: 240.421 °C at 760 mmHg
• PKA: -2.98±0.28(Predicted)
• Flash Point: 99.204 °C
• PSA: 43.10000
• Density: 1.283 g/cm³
• LogP: 1.67040
• Sensitive.: Moisture Sensitive
• Water Solubility.: Reacts with water.
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 159.0087061
• Heavy Atom Count: 10
• Complexity: 151

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,Xi
• Statements: 34-36
• Safety Statements: 26-36/37/39-26/36/37/39/45/60-20-45-25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C)C(=O)Cl
• Uses: 3,5-DIMETHYLISOXAZOLE-4-CARBONYL CHLORIDE is a useful research chemical.

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

There total 2 articles about 3,5-Dimethylisoxazole-4-carbonyl 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:

3,5-dimethyl-4-isoxazolecarboxylic acid (2510-36-3) → 3,5-dimethylisoxazole-4-carbonyl chloride (31301-45-8)

Guidance literature:

With thionyl chloride;

DOI:10.1016/S0040-4020(01)93670-1 DOI:10.1021/jo01356a601

Reference yield:

→ 3,5-dimethylisoxazole-4-carbonyl chloride (31301-45-8)

Guidance literature:

3,5-dimethyl-4-carboxy-isoxazole, SOCl2;

Reference yield: 90.0%

3,5-dimethylisoxazole-4-carbonyl chloride (31301-45-8) + [(thf)Zn{B(NDippCH)2}(μ-Br)]2 → C32H42BN3O2

Guidance literature:

With dichlorobis(tri-O-tolylphosphine)palladium; In tetrahydrofuran; at 80 ℃; for 2h; Inert atmosphere;

DOI:10.1002/anie.201507627

upstream raw materials:

3,5-dimethyl-4-isoxazolecarboxylic acid

Downstream raw materials:

3,5-dimethyl-isoxazole-4-carboxylic acid diethylamide

(3,5-dimethylisoxazol-4-yl)(phenyl)methanone

3,5-dimethylisoxazole-4-carbohydrazide

(3,5-dimethyl-isoxazol-4-yl)-(2,5-diphenyl-pyrrol-3-yl)-methanone