3-Phenylthio-1,2-propanediol

Base Information

• Chemical Name: 3-Phenylthio-1,2-propanediol
• CAS No.: 5149-48-4
• Molecular Formula: C9H12O2S
• Molecular Weight: 184.259
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90965816
• Nikkaji Number: J50.907H
• Mol file: 5149-48-4.mol

Synonyms:3-Phenylthio-1,2-propanediol;5149-48-4;1,2-PROPANEDIOL, 3-PHENYLTHIO-;3-(phenylthio)propane-1,2-diol;3-(phenylthio)-1,2-propanediol;starbld0042176;SCHEMBL1496771;DTXSID90965816;1,2-Propanediol, 3-(phenylthio)-;3-(phenylsulfanyl)propane-1,2-diol;AKOS017277481;3-(Phenylsulfanyl)-1,2-propanediol #;LS-120716

Chemical Property of 3-Phenylthio-1,2-propanediol

Chemical Property:

• Vapor Pressure: 4.21E-06mmHg at 25°C
• Boiling Point: 369.2°Cat760mmHg
• Flash Point: 179.5°C
• PSA: 65.76000
• Density: 1.23g/cm³
• LogP: 1.13190
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 184.05580079
• Heavy Atom Count: 12
• Complexity: 113

Purity/Quality:

95% ^*data from raw suppliers

3-PHENYLTHIO-1,2-PROPANEDIOL Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SCC(CO)O

Technology Process of 3-Phenylthio-1,2-propanediol

There total 19 articles about 3-Phenylthio-1,2-propanediol 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: 85.0%

oxiranyl-methanol (556-52-5) + thiophenol (108-98-5) → 3-(phenylthio)-1,2-propanediol (5149-48-4)

Guidance literature:

With zinc(II) chloride; at 30 ℃; for 0.08h; pH=4.0;

DOI:10.1055/s-2003-42107

Reference yield: 61.0%

allyl phenyl thioether (5296-64-0) → 3-(phenylthio)-1,2-propanediol (5149-48-4)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; K2; oxygen; In water; tert-butyl alcohol; at 50 ℃; for 18h; under 750.075 Torr; pH=10.4;

DOI:10.1021/ja000802u

Reference yield: 54.0%

thiophenol (108-98-5) + 2-((4-nitrobenzoyloxy)methyl)oxirane (13318-11-1) → 3-(phenylthio)-1,2-propanediol (5149-48-4)

Guidance literature:

With titanium(IV) isopropylate; In isopropyl alcohol; Ambient temperature;

DOI:10.1021/jo00380a032

upstream raw materials:

thiophenol

3-monochloro-1,2-propanediol

sodium thiophenolate

2-(phenylsulfanylmethyl)oxirane

Downstream raw materials:

3-phenylsulfanyl-propionaldehyde

2-(phenylthio)acetaldehyde

Benzenesulfinyl-acetaldehyde

3-benzenesulfonyl-propane-1,2-diol