5-(3-Chloropropyl)-3-methylisoxazole

Base Information

• Chemical Name: 5-(3-Chloropropyl)-3-methylisoxazole
• CAS No.: 130800-76-9
• Molecular Formula: C7H10 Cl N O
• Molecular Weight: 159.615
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00435575
• Mol file: 130800-76-9.mol

Synonyms:5-(3-Chloropropyl)-3-methylisoxazole;130800-76-9;5-(3-chloropropyl)-3-methyl-1,2-oxazole;SCHEMBL8123740;DTXSID00435575;WKCCXMQDJNSMOT-UHFFFAOYSA-N;5-(3-Chloropropyl)3-methylisoxazole;AKOS006384482;FT-0664935;F30371;EN300-1703679

Chemical Property of 5-(3-Chloropropyl)-3-methylisoxazole

Chemical Property:

• Vapor Pressure: 0.037mmHg at 25°C
• Refractive Index: 1.481
• Boiling Point: 249.256°C at 760 mmHg
• Flash Point: 104.547°C
• PSA: 26.03000
• Density: 1.121g/cm³
• LogP: 2.15440
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 159.0450916
• Heavy Atom Count: 10
• Complexity: 99.6

Purity/Quality:

98%Min ^*data from raw suppliers

5-(3-Chloropropyl)-3-methylisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NOC(=C1)CCCCl
• Uses: Intermediate in the preparation of Picornavirus replication inhibitor.

Technology Process of 5-(3-Chloropropyl)-3-methylisoxazole

There total 2 articles about 5-(3-Chloropropyl)-3-methylisoxazole 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-1,2-oxazole (300-87-8) + 2-bromoethanol (540-51-2) → 3-(3-methylisoxazol-5-yl)propyl chloride (130800-76-9)

Guidance literature:

With n-butyllithium; Yield given. Multistep reaction; 1.) THF, hexane, -78 deg C, 30 min, 2.) THF, hexane, -78 deg C, 60 min;

DOI:10.1021/jm00103a006

Reference yield:

→ 3-(3-methylisoxazol-5-yl)propyl chloride (130800-76-9)

Guidance literature:

Reference yield: 99.4%

silicon dioxide hydrate (23382-09-4,10279-57-9,98759-73-0) + 1-chloro-4-pentyne (14267-92-6) + 3,5-dimethyl-4-hydroxybenzonitrile (4198-90-7) + 3-(3-methylisoxazol-5-yl)propyl chloride (130800-76-9) → 3,5-dimethyl-4-(pent-4-yn-1-yloxy)benzonitrile (134472-29-0)

Guidance literature:

In ethyl acetate;

upstream raw materials:

3,5-dimethyl-1,2-oxazole

2-bromoethanol

Downstream raw materials:

3,5-dimethyl-4-<<3-(3-methyl-5-isoxazolyl)propyl>oxy>benzonitrile

5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole

3,5-dichloro-4-<<3-(3-methyl-5-isoxazolyl)propyl>oxy>benzonitrile

methyl 3,5-dimethyl-4-<<3-(3-methyl-5-isoxazolyl)propyl>oxy>benzoate

Refernces

• 1、 -. "1,2,4-oxadiazolyl-phenoxyalkylisoxazoles and their use as antiviral agents". . . Retrieved 2008/06/13.