S-PHENYL THIOPROPIONATE, 98

Base Information

• Chemical Name: S-PHENYL THIOPROPIONATE, 98
• CAS No.: 18245-72-2
• Molecular Formula: C9H10 O S
• Molecular Weight: 166.244
• Hs Code.: 2930909090
• European Community (EC) Number: 631-466-9
• DSSTox Substance ID: DTXSID40401976
• Nikkaji Number: J936.000J
• Mol file: 18245-72-2.mol

Synonyms:Propionicacid, thio-, S-phenyl ester (6CI,8CI); (Phenylthio)propanone; Phenylthiopropionate; S-Phenyl propanethioate; S-Phenyl thiopropionate

Chemical Property of S-PHENYL THIOPROPIONATE, 98

Chemical Property:

• Refractive Index: n20/D 1.56(lit.)
• Boiling Point: 130-131 °C/20 mmHg(lit.)
• Flash Point: 109 °C
• PSA: 42.37000
• Density: 1.083 g/mL at 25 °C(lit.)
• LogP: 2.71530
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 166.04523611
• Heavy Atom Count: 11
• Complexity: 128

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)SC1=CC=CC=C1

Technology Process of S-PHENYL THIOPROPIONATE, 98

There total 28 articles about S-PHENYL THIOPROPIONATE, 98 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: 99.0%

copper(I) thiophenolate (1192-40-1) + propionyl chloride (79-03-8) → S-phenylthiopropionate (18245-72-2)

Guidance literature:

In diethyl ether; at 20 ℃; for 3h;

DOI:10.1016/S0040-4039(00)92877-6

Reference yield: 97.0%

propionyl chloride (79-03-8) + thiophenol (108-98-5) → S-phenylthiopropionate (18245-72-2)

Guidance literature:

With pyridine; In dichloromethane; 1) 0 deg C, 5 min, 2) RT, 30 min;

DOI:10.1021/jo00003a047

Reference yield: 92.0%

propionic acid anhydride (123-62-6) + diphenyldisulfane (882-33-7) → S-phenylthiopropionate (18245-72-2)

Guidance literature:

With C₄₀H₃₂N₄O₇Ti₂⁽²⁺⁾*2C₈F₁₇O₃S^(1-); zinc; In acetonitrile; at 45 ℃; for 3h;

upstream raw materials:

ethene

thiophenol

propan-1-ol

diphenyldisulfane

Downstream raw materials:

(2R,3R)-3-Hydroxy-2-methyl-5-phenyl-pentanethioic acid S-phenyl ester

3-hydroxy-2-methyl-5-phenyl-pentanethioic acid S-phenyl ester

3-hydroxy-2-methyl-5-phenyl-pentanethioic acid S-phenyl ester

(2S,3S)-3-Hydroxy-2-methyl-5-phenyl-pentanethioic acid S-phenyl ester