Propionic acid, 3-mercapto-, dithiocarbanilate

Base Information

• Chemical Name: Propionic acid, 3-mercapto-, dithiocarbanilate
• CAS No.: 4094-44-4
• Molecular Formula: C10H11 N O2 S2
• Molecular Weight: 241.335
• NSC Number: 629283,40452
• UNII: 3QF4UQ8ACQ
• DSSTox Substance ID: DTXSID30193939
• ChEMBL ID: CHEMBL504433
• Mol file: 4094-44-4.mol

Synonyms:Propionic acid, 3-mercapto-, dithiocarbanilate;4094-44-4;NSC 40452;3QF4UQ8ACQ;BRN 2115585;NSC-40452;NSC629283;NSC-629283;beta-(Anilino-thiocarbonyl-mercapto)-propionsaeure [German];3-(N-Phenyldithiocarbamoyl)-propanoic acid;beta-(Anilino-thiocarbonyl-mercapto)-propionsaeure;1-12-00-00250 (Beilstein Handbook Reference);3-(((Phenylamino)thioxomethyl)thio)-propanoic acid;3-((Anilinocarbothioyl)thio)propanoic acid;UNII-3QF4UQ8ACQ;3-(phenylaminothiocarbonylthio)propanoic acid;3-(phenylcarbamothioylsulfanyl)propanoic acid;CHEMBL504433;SCHEMBL2705065;C10H11NO2S2;DTXSID30193939;NSC40452;LS-124731;CARBANILIC ACID, DITHIO-, 2-CARBOXYETHYL ESTER;CARBANILIC ACID, DITHIO-, ESTER WITH 3-MERCAPTOPROPIONIC ACID

Chemical Property of Propionic acid, 3-mercapto-, dithiocarbanilate

Chemical Property:

• Vapor Pressure: 1.34E-07mmHg at 25°C
• Boiling Point: 414.1°C at 760 mmHg
• Flash Point: 204.3°C
• Density: 1.403g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 241.02312094
• Heavy Atom Count: 15
• Complexity: 228

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Propionic acid, 3-mercapto-, dithiocarbanilate

There total 4 articles about Propionic acid, 3-mercapto-, dithiocarbanilate 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: 40.0%

potassium aniline dithiocarbamate (51034-34-5) + potassium β-chloropropionate → 3-(phenylaminothiocarbonylthio)propanoic acid (4094-44-4)

Guidance literature:

With hydrogenchloride; In water; for 0.25h; pH=6.0 - 7.0; Heating;

DOI:10.1007/BF02333978

Reference yield:

aniline (62-53-3) → 3-(phenylaminothiocarbonylthio)propanoic acid (4094-44-4)

Guidance literature:

Multi-step reaction with 2 steps

1: KOH / diethyl ether; methanol

2: 40 percent / conc. HCl / H₂O / 0.25 h / pH 6.0 - 7.0 / Heating

With hydrogenchloride; potassium hydroxide; In methanol; diethyl ether; water; 1: thiocarbonylation / 2: Substitution;

DOI:10.1007/BF02333978

Reference yield:

→ 3-(phenylaminothiocarbonylthio)propanoic acid (4094-44-4)

Guidance literature:

With water;

upstream raw materials:

potassium aniline dithiocarbamate

aniline

Downstream raw materials:

5,6-Dihydro-3-phenyl-2H-1,3-thiazin-2,4(3H)-dion

3-(Phenyl-carbamoylmercapto)-propionsaeure

bis(diphenyl)urea

3-Phenyl-4-oxo-2-thioxo-tetrahydro-1,3-thiazin

Refernces

• 1、 Hanefeld. "Possibilities for the synthesis of 2-thioxo-4-oxo-tetrahydro- 1,3-thiazines by use of beta-propiolactones (author's transl)". . p. 476 - 483. Retrieved 2007/10/07.
• 2、 TISLER. "3-Substituted 4-oxo-1,3-thiazane-2-thiones.". . p. 348 - 354. Retrieved 2007/10/07.