Ethyl (phenylthio)acetate

Base Information

• Chemical Name: Ethyl (phenylthio)acetate
• CAS No.: 7605-25-6
• Molecular Formula: C10H12O2S
• Molecular Weight: 196.27
• Hs Code.: 2930909090
• NSC Number: 115089,240014
• DSSTox Substance ID: DTXSID80226948
• Nikkaji Number: J236.196E
• Wikidata: Q72476768
• Mol file: 7605-25-6.mol

Synonyms:Ethyl (phenylthio)acetate;7605-25-6;Ethyl 2-(phenylthio)acetate;ethyl 2-phenylsulfanylacetate;(Phenylthio)acetic Acid Ethyl Ester;ethyl 2-(phenylsulfanyl)acetate;Acetic acid, (phenylthio)-, ethyl ester;(Phenylthio)acetic acid, ethyl ester;Ethyl (phenylsulfanyl)acetate;phenylsulfanyl-acetic acid ethyl ester;AI3-26888;ethyl phenylsulfenylacetate;ethyl ((phenylthio)acetate;SCHEMBL2027600;SEDRTXNDGKRHBL-UHFFFAOYSA-;DTXSID80226948;MFCD00145107;NSC115089;NSC240014;AKOS005076796;AM87179;NSC 115089;NSC 240014;NSC-115089;NSC-240014;AC-16480;CS-10170;A9651;FT-0625878;D92068;10X-0932;J-520652;InChI=1/C10H12O2S/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Chemical Property of Ethyl (phenylthio)acetate

Chemical Property:

• Vapor Pressure: 6.74E-05mmHg at 25°C
• Melting Point: 115-116 °C
• Refractive Index: 1.579
• Boiling Point: 276.4 °C at 760 mmHg
• Flash Point: 122.8 °C
• PSA: 51.60000
• Density: 1.13 g/cm³
• LogP: 2.34180
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 196.05580079
• Heavy Atom Count: 13
• Complexity: 153

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethyl (Phenylthio)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 20/21/22
• Safety Statements: 23-36/37/39-24/25-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CSC1=CC=CC=C1

Technology Process of Ethyl (phenylthio)acetate

There total 39 articles about Ethyl (phenylthio)acetate 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%

ethyl bromoacetate (105-36-2) + thiophenol (108-98-5) → ethyl phenylsulfenylacetate (7605-25-6)

Guidance literature:

With pyridine; In ethanol; for 2h; Ambient temperature;

DOI:10.1246/bcsj.67.2219

Reference yield: 99.0%

diazoacetic acid ethyl ester (623-73-4) + thiophenol (108-98-5) → ethyl phenylsulfenylacetate (7605-25-6)

Guidance literature:

With sodium dithionite; L₂₉A H₆₄V sperm whale myoglobin; In aq. phosphate buffer; for 16h; pH=8; Concentration; Reagent/catalyst; Catalytic behavior;

DOI:10.1039/c5sc00080g

Reference yield: 98.0%

Ethyl trichloroacetate (515-84-4) + thiophenol (108-98-5) → ethyl phenylsulfenylacetate (7605-25-6)

Guidance literature:

With sodium hydride; In tetrahydrofuran; 1.) r.t., 10 min, 2.) r.t., 10 min;

DOI:10.1055/s-1999-3376

upstream raw materials:

diazoacetic acid ethyl ester

thiophenol

ethanol

(phenylthio)acetic acid

Downstream raw materials:

1,4-dioxo-3-(pyridin-1-ium-1-yl)-1,4-dihydronaphthalen-2-olate

6,11-dioxo-6,11-dihydro-benzo[f]pyrido[1,2-a]indole-12-carboxylic acid ethyl ester

diphenyldisulfane

4,5,5-Trimethyl-3-(phenylthio)-2(5H)-furanone

Refernces

• 1、 Dunkelmann, Daniel,Hayashi, Takahiro,Hilvert, Donald,Mittl, Peer R. E.,Ota, Yusuke,Pott, Moritz,Tinzl, Matthias. "Noncanonical Heme Ligands Steer Carbene Transfer Reactivity in an Artificial Metalloenzyme**". supporting information. p. 15063 - 15068. Retrieved 2021/06/09.
• 2、 Linciano, Pasquale,Benedetti, Rosaria,Pinzi, Luca,Russo, Fabiana,Chianese, Ugo,Sorbi, Claudia,Altucci, Lucia,Rastelli, Giulio,Brasili, Livio,Franchini, Silvia. "Investigation of the effect of different linker chemotypes on the inhibition of histone deacetylases (HDACs)". . . Retrieved 2020/11/24.