5-(Ethylthio)-o-anisic acid

Base Information

• Chemical Name: 5-(Ethylthio)-o-anisic acid
• CAS No.: 4816-23-3
• Molecular Formula: C10H12 O3 S
• Molecular Weight: 212.269
• European Community (EC) Number: 225-389-6
• DSSTox Substance ID: DTXSID20197446
• Nikkaji Number: J262.477J
• Wikidata: Q83070312
• Mol file: 4816-23-3.mol

Synonyms:4816-23-3;5-(Ethylthio)-o-anisic acid;5-(Ethylthio)-2-methoxybenzoic acid;EINECS 225-389-6;C10H12O3S;5-ethylsulfanyl-2-methoxybenzoic acid;DTXSID20197446;5-(Ethylthio)-2-methoxybenzoicacid;5-thioethyl-2-methoxy benzoic acid;5-Ethylsulfanyl-2-methoxy-benzoic acid;FT-0770346

Chemical Property of 5-(Ethylthio)-o-anisic acid

Chemical Property:

• Vapor Pressure: 6.78E-06mmHg at 25°C
• Boiling Point: 362.7°Cat760mmHg
• PKA: 3.91±0.10(Predicted)
• Flash Point: 173.1°C
• PSA: 71.83000
• Density: 1.24g/cm³
• LogP: 2.50540
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 212.05071541
• Heavy Atom Count: 14
• Complexity: 196

Purity/Quality:

99% ^*data from raw suppliers

5-(Ethylthio)-2-methoxybenzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSC1=CC(=C(C=C1)OC)C(=O)O

Technology Process of 5-(Ethylthio)-o-anisic acid

There total 4 articles about 5-(Ethylthio)-o-anisic acid 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:

1-methoxy-4-methylsulfanyl-benzene (1879-16-9) → 5-(Ethylthio)-2-methoxybenzoic acid (4816-23-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) n-BuLi, t-BuOK / 1) hexane, a) -60 to -20 deg C, b) -20 deg C, 1 h, c) -10 deg C, 3 h, 2) r.t., overnight

2: 1) n-BuLi, TMEDA / 1) hexane, 12 h, r.t., 2) 24 h

With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; potassium tert-butylate;

DOI:10.1016/S0040-4020(01)80413-0

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + ethyl (4-methoxyphenyl) sulfide (7205-58-5) → 5-(Ethylthio)-2-methoxybenzoic acid (4816-23-3)

Guidance literature:

With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; Yield given. Multistep reaction; 1) hexane, 12 h, r.t., 2) 24 h;

DOI:10.1016/S0040-4020(01)80413-0

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + 1-methoxy-4-methylsulfanyl-benzene (1879-16-9) + methyl iodide (74-88-4) → 5-(Ethylthio)-2-methoxybenzoic acid (4816-23-3)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1016/S0040-4020(01)80413-0

upstream raw materials:

carbon dioxide

ethyl (4-methoxyphenyl) sulfide

1-methoxy-4-methylsulfanyl-benzene

methyl iodide

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