3-Allylsalicylic acid methyl ester

Base Information

• Chemical Name: 3-Allylsalicylic acid methyl ester
• CAS No.: 31456-98-1
• Molecular Formula: C11H12 O3
• Molecular Weight: 192.214
• Hs Code.: 2918290000
• DSSTox Substance ID: DTXSID20185368
• Nikkaji Number: J106.094E
• Wikidata: Q72486610
• Mol file: 31456-98-1.mol

Synonyms:3-Allylsalicylic acid methyl ester;31456-98-1;Methyl 3-allylsalicylate;methyl 2-hydroxy-3-prop-2-enylbenzoate;Salicylic acid, 3-allyl-, methyl ester;BRN 0777684;AI3-21009;3-10-00-00868 (Beilstein Handbook Reference);2-Hydroxy-3-(2-propen-1-yl)benzoic acid methyl ester;Benzoic acid, 2-hydroxy-3-(2-propenyl)-, methyl ester;methyl 3-allyl-salicylate;SCHEMBL6274334;DTXSID20185368;AKOS006277640;LS-144219;METHYL 2-HYDROXY-3-(PROP-2-EN-1-YL)BENZOATE

Chemical Property of 3-Allylsalicylic acid methyl ester

Chemical Property:

• Vapor Pressure: 0.00299mmHg at 25°C
• Melting Point: 133℃
• Boiling Point: 275.7ºC at 760 mmHg
• Flash Point: 111.3ºC
• PSA: 46.53000
• Density: 1.129g/cm3
• LogP: 1.90730
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

99% ^*data from raw suppliers

2-HYDROXY-3-(2-PROPEN-1-YL)-BENZOIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1O)CC=C

Technology Process of 3-Allylsalicylic acid methyl ester

There total 12 articles about 3-Allylsalicylic acid methyl ester 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: 100.0%

methyl 2-allyloxybenzoate (6282-42-4) → methyl 3-allyl-salicylate (31456-98-1)

Guidance literature:

at 220 ℃; for 1h; Neat (no solvent);

Reference yield: 90.0%

→ methyl 3-allyl-salicylate (31456-98-1)

Guidance literature:

Reference yield: 78.0%

methyl 3-oxo-4-(2-propenyl)hept-6-enoate (140706-70-3) → methyl 3-allyl-salicylate (31456-98-1)

Guidance literature:

With oxygen; copper diacetate; palladium diacetate; In dimethyl sulfoxide; at 20 ℃; for 37h; under 760.051 Torr; Reagent/catalyst; Temperature;

DOI:10.1016/j.tetlet.2020.152275

upstream raw materials:

methyl 2-allyloxybenzoate

methyl 3-oxo-4-(2-propenyl)hept-6-enoate

methyl 2-chloro-3-oxo-4-(2-propenyl)hept-6-enoate

allyl bromide

Downstream raw materials:

Methyl-3-allyl-acetylsalicylat

3-allyl-2-allyloxy-benzoic acid methyl ester

o-Allylphenol

2-Allyl-6-(carbomethoxy)anisole