5-(Chloromethyl)-3-(4-chlorophenyl)isoxazole

Base Information

• Chemical Name: 5-(Chloromethyl)-3-(4-chlorophenyl)isoxazole
• CAS No.: 5301-02-0
• Molecular Formula: C10H7 Cl2 N O
• Molecular Weight: 228.078
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30377272
• Wikidata: Q82166432
• Mol file: 5301-02-0.mol

Synonyms:5-(CHLOROMETHYL)-3-(4-CHLOROPHENYL)ISOXAZOLE;5301-02-0;5-(chloromethyl)-3-(4-chlorophenyl)-1,2-oxazole;5-chloromethyl-3-(4-chloro-phenyl)-isoxazole;SCHEMBL541967;DTXSID30377272;NSPBTJFAUPZOHK-UHFFFAOYSA-N;MFCD01935947;AKOS005070556;5M-311S;FT-0680455;A870842;J-516320;5-(chloromethyl)-3-(4-chlorophenyl)isoxazole, AldrichCPR

Chemical Property of 5-(Chloromethyl)-3-(4-chlorophenyl)isoxazole

Chemical Property:

• Vapor Pressure: 3.37E-05mmHg at 25°C
• Melting Point: 103-105°C
• Boiling Point: 365.1°Cat760mmHg
• PKA: -3.96±0.50(Predicted)
• Flash Point: 174.6°C
• PSA: 26.03000
• Density: 1.338g/cm³
• LogP: 3.73380
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.9904692
• Heavy Atom Count: 14
• Complexity: 183

Purity/Quality:

97% ^*data from raw suppliers

5-(Chloromethyl)-3-(4-chlorophenyl)isoxazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NOC(=C2)CCl)Cl

Technology Process of 5-(Chloromethyl)-3-(4-chlorophenyl)isoxazole

There total 9 articles about 5-(Chloromethyl)-3-(4-chlorophenyl)isoxazole 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: 88.0%

2-propynyl chloride (624-65-7) + 4-chlorobenzohydroximoyl chloride (28123-63-9) → 5-(chloromethyl)-3-(4-chlorophenyl)isoxazole (5301-02-0)

Guidance literature:

With 2-(2'-pyridyl)benzimidazole; copper diacetate; potassium carbonate; In water; at 20 ℃; for 3h; regioselective reaction; Green chemistry;

DOI:10.1007/s13738-017-1280-0

Reference yield: 87.0%

3-chloro-1-(4-chlorophenyl)but-3-en-1-one oxime → 5-(chloromethyl)-3-(4-chlorophenyl)isoxazole (5301-02-0)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene; In acetonitrile; at 25 ℃; Solvent; Reagent/catalyst; Temperature; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.8b00967

Reference yield: 70.0%

(E)-4-Chloro-1-(4-chloro-phenyl)-3-isothiocyanato-but-2-en-1-one → 5-(chloromethyl)-3-(4-chlorophenyl)isoxazole (5301-02-0)

Guidance literature:

With potassium hydroxide; hydroxylamine hydrochloride; In methanol; water; at 55 - 60 ℃; for 5h;

DOI:10.1023/A:1016398512557

upstream raw materials:

4-chlorobenzonitrile N-oxide

propargyl alcohol

4-chlorobenzaldehyde

2-propynyl chloride