{[3-(Trifluoromethyl)phenyl]sulfanyl}acetate

Base Information

• Chemical Name: {[3-(Trifluoromethyl)phenyl]sulfanyl}acetate
• CAS No.: 349-83-7
• Molecular Formula: C9H7 F3 O2 S
• Molecular Weight: 236.215
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60956377
• Wikidata: Q82936428
• Mol file: 349-83-7.mol

Synonyms:DTXSID60956377;{[3-(Trifluoromethyl)phenyl]sulfanyl}acetate

Chemical Property of {[3-(Trifluoromethyl)phenyl]sulfanyl}acetate

Chemical Property:

• Vapor Pressure: 0.000311mmHg at 25°C
• Melting Point: 105-107°C
• Boiling Point: 105-107°C
• Flash Point: 139.8°C
• PSA: 62.60000
• Density: 1.44g/cm³
• LogP: 2.88210
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 235.00406009
• Heavy Atom Count: 15
• Complexity: 224

Purity/Quality:

98%min ^*data from raw suppliers

[4-(TRIFLUOROMETHYL)PHENYLTHIO]ACETIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)SCC(=O)[O-])C(F)(F)F

Technology Process of {[3-(Trifluoromethyl)phenyl]sulfanyl}acetate

There total 2 articles about {[3-(Trifluoromethyl)phenyl]sulfanyl}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:

3-trifluoromethyl-thiophenol (937-00-8) + chloroacetic acid (79-11-8) → (3-trifluoromethyl-phenylsulfanyl)-acetic acid (349-83-7)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja01189a003

Reference yield:

3-trifluoromethylaniline (98-16-8) → (3-trifluoromethyl-phenylsulfanyl)-acetic acid (349-83-7)

Guidance literature:

With hydrogenchloride; Diazotization_.Erwaermung der Diazoniumsalz-Loesung mit einer Loesung von Kalium-aethylxanthogenat und Na₂CO₃ in Wasser auf 75-80grad und Behandlung des Reaktionsprodukts mit NaOH und Chloressigsaeure in Aethanol;

Reference yield: 56.8%

N-ethyl-cyclohexanamine (5459-93-8) + (3-trifluoromethyl-phenylsulfanyl)-acetic acid (349-83-7) → N-cyclohexyl-N-ethyl-(3-trifluoromethyl-phenylthio)acetic acid amide (1224199-46-5)

Guidance literature:

N-ethyl-cyclohexanamine; (3-trifluoromethyl-phenylsulfanyl)-acetic acid; With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere;

With hydrogenchloride; In water; N,N-dimethyl-formamide; pH=4; Cooling with ice;

upstream raw materials:

3-trifluoromethylaniline

3-trifluoromethyl-thiophenol

chloroacetic acid

Downstream raw materials:

(3-trifluoromethyl-phenylsulfanyl)-acetic acid methyl ester

(3-trifluoromethyl-phenylsulfanyl)-acetic acid-(2-hydroxy-ethylamide)

{AgC₉H₇F₃O₂S}⁽¹⁺⁾

N-cyclohexyl-N-ethyl-(3-trifluoromethyl-phenylthio)acetic acid amide