4-(Phenylsulfanyl)butanoic acid

Base Information

• Chemical Name: 4-(Phenylsulfanyl)butanoic acid
• CAS No.: 17742-51-7
• Molecular Formula: C10H12 O2 S
• Molecular Weight: 196.27
• Hs Code.: 2930909090
• NSC Number: 115787
• UNII: XQ70H061FX
• DSSTox Substance ID: DTXSID10170304
• Nikkaji Number: J1.398.073J
• Wikidata: Q83040216
• ChEMBL ID: CHEMBL1569559
• Mol file: 17742-51-7.mol

Synonyms:4-(phenylthio)butanoic acid;4-(phenylthio)butryic acid;PTBA acid

Chemical Property of 4-(Phenylsulfanyl)butanoic acid

Chemical Property:

• Vapor Pressure: 6.65E-06mmHg at 25°C
• Boiling Point: 362.9°Cat760mmHg
• Flash Point: 173.3°C
• PSA: 62.60000
• Density: 1.19g/cm³
• LogP: 2.64350
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 196.05580079
• Heavy Atom Count: 13
• Complexity: 153

Purity/Quality:

97% ^*data from raw suppliers

4-(phenylsulfanyl)butanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SCCCC(=O)O

Technology Process of 4-(Phenylsulfanyl)butanoic acid

There total 14 articles about 4-(Phenylsulfanyl)butanoic 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: 100.0%

methyl 4-(phenylsulfanyl)butanoate (29193-71-3) → 4-phenylsulfanyl-butyric acid (17742-51-7)

Guidance literature:

With potassium hydroxide; In methanol; water; at 20 ℃;

Reference yield: 97.0%

4-butanolide (96-48-0) + thiophenol (108-98-5) → 4-phenylsulfanyl-butyric acid (17742-51-7)

Guidance literature:

thiophenol; With sodium ethanolate; In ethanol;

4-butanolide; In ethanol; Heating;

With hydrogenchloride; water;

Reference yield: 79.0%

thiophenol (108-98-5) → 4-phenylsulfanyl-butyric acid (17742-51-7)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; water; mineral oil;

upstream raw materials:

4-(phenylthio)butanenitrile

4-(4-nitrophenoxy)butanoic acid

sodium thiophenolate

4-butanolide

Downstream raw materials:

3,4-dihydro-2H-benzo[b]thiepin-5-one

4-Phenylsulfanyl-thiobutyric acid S-pyridin-2-yl ester

N-(Ethoxycarbonylmethyl)-4-(phenylthio)butanamide

5-phenylthiofuran-2(5H)-one

Refernces

• 1、 Lu, Biao,Li, Yuxue,Wang, Youliang,Aue, Donald H.,Luo, Yingdong,Zhang, Liming. "[3,3]-sigmatropic rearrangement versus carbene formation in gold-catalyzed transformations of alkynyl aryl sulfoxides: Mechanistic studies and expanded reaction scope". . p. 8512 - 8524. Retrieved 2013/07/19.
• 2、 Nishimoto, Yoshihiro,Okita, Aya,Yasuda, Makoto,Baba, Akio. "Synthesis of a wide range of thioethers by indium triiodide catalyzed direct coupling between alkyl acetates and thiosilanes". supporting information; experimental part. p. 1846 - 1849. Retrieved 2012/06/18.