4-Methylphenyl 3-chloropropanoate

Base Information

• Chemical Name: 4-Methylphenyl 3-chloropropanoate
• CAS No.: 94102-85-9
• Molecular Formula: C10H11ClO2
• Molecular Weight: 198.649
• DSSTox Substance ID: DTXSID30399353
• Wikidata: Q82201847
• Mol file: 94102-85-9.mol

Synonyms:4-methylphenyl 3-chloropropanoate;94102-85-9;SCHEMBL6740542;DTXSID30399353;PCBWTBCGNNCPFD-UHFFFAOYSA-N;AKOS024366483

Chemical Property of 4-Methylphenyl 3-chloropropanoate

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 198.0447573
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)OC(=O)CCCl

Technology Process of 4-Methylphenyl 3-chloropropanoate

There total 5 articles about 4-Methylphenyl 3-chloropropanoate 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: 55.0%

p-cresol (106-44-5) + 2-chloropropionyl chloride (625-36-5) → 4-methylphenyl-3-chloropropanoate (94102-85-9)

Guidance literature:

In dichloromethane; at 0 - 20 ℃; for 24h;

DOI:10.1021/jm980340j

Reference yield:

p-cresol (106-44-5) + dichloromethane (75-09-2) + 2-chloropropionyl chloride (625-36-5) → 4-methylphenyl-3-chloropropanoate (94102-85-9)

Guidance literature:

With citric acid; In pyridine;

Reference yield:

p-cresol (106-44-5) + acrylic acid (79-10-7) → 4-methylphenyl-3-chloropropanoate (94102-85-9) + acrylic acid p-tolyl ester (2374-55-2)

Guidance literature:

With phosphorus pentachloride; In neat (no solvent); Title compound not separated from byproducts; 1.) 110-120 deg C, 1 h, 2.) room temp., 2.5 h then 90 deg C, 3 h;

DOI:10.1139/v87-035

upstream raw materials:

p-cresol

2-chloropropionyl chloride

acryloyl chloride

acrylic acid

Downstream raw materials:

3-chloro-1-(2-hydroxy-5-methylphenyl)propan-1-one

7-hydroxy-4-methyl-indan-1-one

5-(2-hydroxy-5-methyl-phenyl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid; hydrochloride

diethyl (acetylamino)<3-(2-hydroxy-5-methylphenyl)-3-oxopropyl>propanedioate