4-(2-Chloroethyl)-3,5-dimethylisoxazole

Base Information

• Chemical Name: 4-(2-Chloroethyl)-3,5-dimethylisoxazole
• CAS No.: 79379-02-5
• Molecular Formula: C₇H₁₀ClNO
• Molecular Weight: 159.615
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30358723
• Wikidata: Q82139515
• Mol file: 79379-02-5.mol

Synonyms:4-(2-chloroethyl)-3,5-dimethylisoxazole;79379-02-5;4-(2-chloroethyl)-3,5-dimethyl-1,2-oxazole;4-(2-Chloro-ethyl)-3,5-dimethyl-isoxazole;SCHEMBL2238495;DTXSID30358723;GFRZNPZXWGSTJL-UHFFFAOYSA-N;MFCD00459757;STK502100;AKOS000265920;LS-02396;BB 0253733;CS-0230294;FT-0614664;EN300-103130

Chemical Property of 4-(2-Chloroethyl)-3,5-dimethylisoxazole

Chemical Property:

• Vapor Pressure: 0.0277mmHg at 25°C
• Refractive Index: 1.484
• Boiling Point: 254.4°C at 760 mmHg
• Flash Point: 107.6°C
• PSA: 26.03000
• Density: 1.122g/cm³
• LogP: 2.07270
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 159.0450916
• Heavy Atom Count: 10
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

4-(2-chloroethyl)-3,5-dimethylisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C)CCCl

Technology Process of 4-(2-Chloroethyl)-3,5-dimethylisoxazole

There total 3 articles about 4-(2-Chloroethyl)-3,5-dimethylisoxazole 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: 58.0%

1,1-diacetylcyclopropane (695-70-5) → 3,5-dimethyl-4-(2-chloroethyl)isoxazole (79379-02-5)

Guidance literature:

With hydroxylamine hydrochloride; In water; Ambient temperature;

DOI:10.1016/0040-4020(82)80149-X

Reference yield:

4,7-Dimethyl-5-oxa-6-aza-spiro[2.4]hept-6-en-4-ol (83467-46-3) → 3,5-dimethyl-4-(2-chloroethyl)isoxazole (79379-02-5)

Guidance literature:

With hydrogenchloride; In chloroform;

DOI:10.1016/0040-4020(82)80149-X

Reference yield:

1,1-diacetylcyclopropane (695-70-5) → 3,5-dimethyl-4-(2-chloroethyl)isoxazole (79379-02-5)

Guidance literature:

In d⁽⁴⁾-methanol; at 30 ℃;

DOI:10.1016/S0040-4020(01)87474-3

upstream raw materials:

1,1-diacetylcyclopropane

4,7-Dimethyl-5-oxa-6-aza-spiro[2.4]hept-6-en-4-ol

Downstream raw materials:

C₂₇H₃₃ClN₄O₂

Refernces

• 1、 Zefirov, Nikolai S.,Kozhushkov, Sergei I.,Kuznetsova, Tamara S.. "REARRANGEMENTS AND CYCLIZATIONS - XIV. RING-OPENING REACTIONS OF 1,1-DIACETYLCYCLOPROPANE WITH HYDRAZINE AND HYDROXYLAMINE DERIVATIVES AS THE NOVEL SYNTHESIS OF Β-X-ETHYL SUBSTITUTED PYRAZOLES AND ISOXAZOLES". . p. 1693 - 1697. Retrieved 2007/10/02.