5-Chloro-3-methylbenzofuran

Base Information

• Chemical Name: 5-Chloro-3-methylbenzofuran
• CAS No.: 1125-41-3
• Molecular Formula: C₉H₇ClO
• Molecular Weight: 166.607
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID30465365
• Nikkaji Number: J481.794J
• Wikidata: Q82291233
• Mol file: 1125-41-3.mol

Synonyms:5-CHLORO-3-METHYLBENZOFURAN;1125-41-3;5-chloro-3-methyl-1-benzofuran;5-chloro-3-methyl benzofuran;SCHEMBL2091508;DTXSID30465365;GBSSYXMLLXIOCV-UHFFFAOYSA-N;BAA12541;AKOS006284044;CCG-321330;CS-0451320;EN300-100269;(3-Bromopiperidine-1,3-diyl)bis(phenylmethanone);Z1198170631

Chemical Property of 5-Chloro-3-methylbenzofuran

Chemical Property:

• Boiling Point: 232-233 °C
• PSA: 13.14000
• Density: 1.238±0.06 g/cm3(Predicted)
• LogP: 3.39460
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 166.0185425
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Chloro-3-methylbenzofuran ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=COC2=C1C=C(C=C2)Cl
• Uses: 5-Chloro-3-methylbenzofuran are commonly involved with ?Palladium(II)-Catalyzed reactions.

Technology Process of 5-Chloro-3-methylbenzofuran

There total 5 articles about 5-Chloro-3-methylbenzofuran 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: 91.3%

(2-acetyl-4-chlorophenoxy)acetic acid (21758-94-1) → 5-chloro-3-methyl-1-benzofuran-2-carboxylic acid (1134-00-5) + 5-chloro-3-methylbenzofuran (1125-41-3)

Guidance literature:

With sodium acetate; acetic anhydride; at 110 ℃; for 3h;

DOI:10.1246/bcsj.56.2762

Reference yield: 26.0%

(2-acetyl-4-chlorophenoxy)acetic acid ethyl ester (100119-57-1) → 5-chloro-3-methylbenzofuran (1125-41-3) + 2,3,4,5-tetrahydro-7-chloro-1-benzoxepin-3,5-dione (77956-68-4) + ethyl 5-chloro-3-methylbenzofuran-2-carboxylate (119138-73-7) + (2R,3S)-5-Chloro-3-hydroxy-3-methyl-2,3-dihydro-benzofuran-2-carboxylic acid (142143-54-2)

Guidance literature:

With potassium hydroxide; In 1,4-dioxane; at 60 ℃; for 6h; Further byproducts given;

Reference yield: 23.0%

(2-acetyl-4-chlorophenoxy)acetic acid ethyl ester (100119-57-1) → 5-chloro-3-methyl-1-benzofuran-2-carboxylic acid (1134-00-5) + 5-chloro-3-methylbenzofuran (1125-41-3) + 2,3,4,5-tetrahydro-7-chloro-1-benzoxepin-3,5-dione (77956-68-4) + (2R,3S)-5-Chloro-3-hydroxy-3-methyl-2,3-dihydro-benzofuran-2-carboxylic acid (142143-54-2)

Guidance literature:

With hydrogenchloride; potassium hydroxide; In 1,4-dioxane; at 60 ℃; for 6h; Further byproducts given;

upstream raw materials:

(2-acetyl-4-chlorophenoxy)acetic acid

(2-acetyl-4-chlorophenoxy)acetic acid ethyl ester

6-(5-Chloro-3-methyl-benzofuran-2-sulfonyl)-2H-Pyridazin-3-one

Downstream raw materials:

6-(5-Chloro-3-methyl-benzofuran-2-sulfonyl)-2H-Pyridazin-3-one

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