3-Chloro-1,2-benzisoxazole

Base Information

• Chemical Name: 3-Chloro-1,2-benzisoxazole
• CAS No.: 16263-52-8
• Molecular Formula: C7H4ClNO
• Molecular Weight: 153.568
• Hs Code.: 2934999090
• European Community (EC) Number: 855-152-8
• DSSTox Substance ID: DTXSID00381548
• Wikidata: Q72517198
• Mol file: 16263-52-8.mol

Synonyms:3-chloro-1,2-benzisoxazole;16263-52-8;3-chlorobenzo[d]isoxazole;3-chloro-1,2-benzoxazole;3-Chloro-1,2-Benzoisoxazole;MFCD03407314;3-chloranyl-1,2-benzoxazole;3-CHLORO-1,2-BENZISOOXAZOLE;3-Chlorobenzisoxazole;SCHEMBL210393;DTXSID00381548;INWUFXPCLZRSBH-UHFFFAOYSA-N;AKOS005199053;CS-W019471;FS-2618;MB02698;AC-26526;BP-10314;SY042811;FT-0615292;FT-0659416;EN300-197371;A810395;A815632;J-512164

Chemical Property of 3-Chloro-1,2-benzisoxazole

Chemical Property:

• Vapor Pressure: 0.033mmHg at 25°C
• Melting Point: 31 °C
• Refractive Index: 1.624
• Boiling Point: 251.206 °C at 760 mmHg
• PKA: -5.47±0.30(Predicted)
• Flash Point: 105.726 °C
• PSA: 26.03000
• Density: 1.377 g/cm³
• LogP: 2.48120
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 152.9981414
• Heavy Atom Count: 10
• Complexity: 131

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-1,2-benzisoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NO2)Cl
• Uses: 3-Chloro-1,2-benzisoxazole can be used as reactant/reagent in preparation of piperazine and piperidine cyclohexyl derivatives and their application in treating psychoneurosis.

Technology Process of 3-Chloro-1,2-benzisoxazole

There total 5 articles about 3-Chloro-1,2-benzisoxazole 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%

3-hydroxybenzisoxazole (21725-69-9) → 3-chlorobenzisoxazole (16263-52-8)

Guidance literature:

With pyridine; trichlorophosphate;

DOI:10.1016/0957-4166(95)00003-8

Reference yield: 81.0%

1,2-benz-4-isooxazolin-3-one (21725-69-9) → 3-chlorobenzisoxazole (16263-52-8)

Guidance literature:

With triethylamine; trichlorophosphate; for 16h; Heating;

DOI:10.1021/jm00153a010

Reference yield:

N,2-dihydroxybenzenecarbonimidoyl chloride (119841-74-6) → 3-chlorobenzisoxazole (16263-52-8)

Guidance literature:

With triphenylphosphine; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; at 20 ℃; for 0.0166667h;

DOI:10.1039/c9ob01366k

upstream raw materials:

1,2-benz-4-isooxazolin-3-one

3-hydroxybenzisoxazole

salicylhydroxamic acid

N,2-dihydroxybenzenecarbonimidoyl chloride

Downstream raw materials:

3-Chlor-5-nitro-1,2-benzisoxazol

N-(benzo[d]isoxazol-3-yl)benzene-1,3-diamine

4(1,2-benzisoxazol-3-yl)piperazine