2-((2-Ethoxy-2-oxoethyl)thio)benzoic acid

Base Information

• Chemical Name: 2-((2-Ethoxy-2-oxoethyl)thio)benzoic acid
• CAS No.: 18926-41-5
• Molecular Formula: C11H12 O4 S
• Molecular Weight: 240.28
• Hs Code.: 2930909090
• European Community (EC) Number: 630-281-0
• DSSTox Substance ID: DTXSID60376910
• Wikidata: Q82165831
• Mol file: 18926-41-5.mol

Synonyms:18926-41-5;2-((2-Ethoxy-2-oxoethyl)thio)benzoic acid;2-[(2-Ethoxy-2-oxoethyl)sulfanyl]-benzenecarboxylic acid;2-(2-ethoxy-2-oxoethyl)sulfanylbenzoic acid;2-[(2-ethoxy-2-oxoethyl)sulfanyl]benzenecarboxylic acid;2-[(2-ethoxy-2-oxoethyl)sulfanyl]benzoic acid;2-[(2-Ethoxy-2-oxoethyl)thio]benzoic acid;Benzoic acid, 2-[(2-ethoxy-2-oxoethyl)thio]-;DTXSID60376910;MFCD02364338;AKOS005069328;2-(2-ethoxy-2-oxoethylthio)benzoic acid;2-((2-Ethoxy-2-oxoethyl)thio)benzoicacid;CS-0333745;FT-0679973;10X-0968;J-505208;2-[(2-ETHOXY-2-OXOETHYL)SULFANYL]BENZENECARBOXYLICACID

Chemical Property of 2-((2-Ethoxy-2-oxoethyl)thio)benzoic acid

Chemical Property:

• Vapor Pressure: 3.77E-06mmHg at 25°C
• Melting Point: 113-114°C
• Boiling Point: 370.7°Cat760mmHg
• PKA: 3.44±0.36(Predicted)
• Flash Point: 178°C
• PSA: 88.90000
• Density: 1.3g/cm³
• LogP: 2.04000
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 240.04563003
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

98%min ^*data from raw suppliers

2-[(2-Ethoxy-2-oxoethyl)thio]benzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CSC1=CC=CC=C1C(=O)O

Technology Process of 2-((2-Ethoxy-2-oxoethyl)thio)benzoic acid

There total 2 articles about 2-((2-Ethoxy-2-oxoethyl)thio)benzoic 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: 94.0%

2-carboxythiophenol sodium salt (134-23-6) + ethyl bromoacetate (105-36-2) → 2-Ethoxycarbonylmethylsulfanyl-benzoic acid (18926-41-5)

Guidance literature:

for 2h; Heating;

Reference yield: 87.0%

ethyl bromoacetate (105-36-2) + Thiosalicylic acid (147-93-3) → 2-Ethoxycarbonylmethylsulfanyl-benzoic acid (18926-41-5)

Guidance literature:

With sodium carbonate; In acetonitrile; at 80 ℃; for 6h;

Reference yield: 50.0%

1,4-benzoxazine (5735-53-5) + 2-Ethoxycarbonylmethylsulfanyl-benzoic acid (18926-41-5) → C19H19NO4S

Guidance literature:

2-Ethoxycarbonylmethylsulfanyl-benzoic acid; With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 1h;

1,4-benzoxazine; With triethylamine; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 2h;

upstream raw materials:

2-carboxythiophenol sodium salt

ethyl bromoacetate

Thiosalicylic acid

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