3-(Furan-2-yl)-2-thioxopropanoic acid

Base Information

• Chemical Name: 3-(Furan-2-yl)-2-thioxopropanoic acid
• CAS No.: 4066-13-1
• Molecular Formula: C7H6O3S
• Molecular Weight: 170.189
• Hs Code.: 2932190090
• NSC Number: 43550
• DSSTox Substance ID: DTXSID20286041
• Wikidata: Q82021625
• Mol file: 4066-13-1.mol

Synonyms:3-(furan-2-yl)-2-thioxopropanoic acid;4066-13-1;NSC43550;3-(2-furyl)-2-thioxopropanoic acid;SCHEMBL6807401;DTXSID20286041;NSC-43550;AKOS022505101

Chemical Property of 3-(Furan-2-yl)-2-thioxopropanoic acid

Chemical Property:

• Vapor Pressure: 0.000118mmHg at 25°C
• Boiling Point: 322.1°Cat760mmHg
• Flash Point: 148.6°C
• PSA: 82.53000
• Density: 1.404g/cm³
• LogP: 1.27660
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 170.00376522
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Furan-2-yl)-2-thioxopropanoic acid

There total 5 articles about 3-(Furan-2-yl)-2-thioxopropanoic 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: 75.0%

→ 3-furan-2-yl-2-thioxo-propionic acid (4066-13-1)

Guidance literature:

Reference yield:

5-furfurylidenerhodanine (4703-96-2) → 3-furan-2-yl-2-thioxo-propionic acid (4066-13-1)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/jo01107a006

Reference yield:

furfural (98-01-1) → 3-furan-2-yl-2-thioxo-propionic acid (4066-13-1)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid; sodium acetate

2: aq. NaOH solution

With sodium hydroxide; sodium acetate; acetic acid;

upstream raw materials:

5-[(furan-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

5-furfurylidenerhodanine

2-amino-5-[(Z)-furfurylidene-thiazol-4-one

furfural

Downstream raw materials:

3-(furan-2-yl)-2-(hydroxyimino)propanoic acid

furan-2-yl-acetic acid

Refernces

• 1、 -. "Ketone derivatives and medical application thereof". . . Retrieved 2008/06/13.