2,1-Benzisoxazole, 5-chloro-3-(3,4-dimethoxyphenyl)-

Base Information

• Chemical Name: 2,1-Benzisoxazole, 5-chloro-3-(3,4-dimethoxyphenyl)-
• CAS No.: 94100-08-0
• Molecular Formula: C15H12ClNO3
• Molecular Weight: 289.718
• DSSTox Substance ID: DTXSID90353754
• Wikidata: Q82131519
• ChEMBL ID: CHEMBL1304100

Synonyms:94100-08-0;2,1-Benzisoxazole, 5-chloro-3-(3,4-dimethoxyphenyl)-;MLS000061723;5-chloro-3-(3,4-dimethoxyphenyl)-2,1-benzoxazole;CHEMBL1304100;DTXSID90353754;STL333067;AKOS003658384;SMR000070191;SR-01000504368;SR-01000504368-1;3-(3,4-dimethoxy-phenyl)-5-chloro-2,1-benzisoxazole;5-chloro-3-(3,4-dimethoxyphenyl)-2,1-benzisoxazole

Chemical Property of 2,1-Benzisoxazole, 5-chloro-3-(3,4-dimethoxyphenyl)-

Chemical Property:

• PSA: 44.49000
• LogP: 4.16540
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 289.0505709
• Heavy Atom Count: 20
• Complexity: 330

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2=C3C=C(C=CC3=NO2)Cl)OC

Technology Process of 2,1-Benzisoxazole, 5-chloro-3-(3,4-dimethoxyphenyl)-

There total 2 articles about 2,1-Benzisoxazole, 5-chloro-3-(3,4-dimethoxyphenyl)- 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: 75.0%

3,4-dimethoxyphenylacetonitrile (93-17-4) + 4-chlorobenzonitrile (100-00-5) → 3,4-Dimethoxy-4'-nitrobenzophenone (97726-03-9) + 5-chloro-3-(3,4-dimethoxyphenyl)-2,1-benzisoxazole (94100-08-0) + 2-chloro-5,6-dimethoxyacridine-9-carbonitrile N-oxide (115764-95-9) + 2-(2-chloro-5-(hydroxyimino)-1,3-cyclohexadien-6-ylidene)-1,2-bis(3,4-dimethoxyphenyl)ethan-1-one (115764-96-0)

Guidance literature:

With potassium hydroxide; In methanol; water; benzene; for 3h; Ambient temperature;

Reference yield:

3,4-dimethoxyphenylacetonitrile (93-17-4) + 4-chlorobenzonitrile (100-00-5) → C16H11ClN2O3 + [6-(hydroxyimino)-3-chlorocyclohexa-2,4-dien-1-ylidene]-(3,4-dimethoxyphenyl)acetonitrile + 5-chloro-3-(3,4-dimethoxyphenyl)-2,1-benzisoxazole (94100-08-0) + Veratric acid (93-07-2)

Guidance literature:

With sodium hydroxide; In isopropyl alcohol; at 20 ℃; Mechanism; Inert atmosphere;

DOI:10.1134/S1070428015020190

Reference yield:

5-chloro-3-(3,4-dimethoxyphenyl)-2,1-benzisoxazole (94100-08-0) → 2-amino-5-chloro-3',4'-dimethoxybenzophenone (94100-07-9)

Guidance literature:

With iron; In ethanol; water; acetic acid; for 2h; Yield given; Heating;

upstream raw materials:

3,4-dimethoxyphenylacetonitrile

4-chlorobenzonitrile

Downstream raw materials:

2-amino-5-chloro-3',4'-dimethoxybenzophenone

7-chloro-5-(3,4-dimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-5-(3,4-dimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-thione

8-chloro-6-(3,4-dimethoxyphenyl)-1-methyl-4H-s-triazolo<4,3-a>-1,4-benzodiazepine

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