1-[(2-Fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea

Base Information

• Chemical Name: 1-[(2-Fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
• CAS No.: 6175-48-0
• Molecular Formula: C20H23FN2O2S
• Molecular Weight: 156.268
• DSSTox Substance ID: DTXSID50411405
• Mol file: 6175-48-0.mol

Synonyms:1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea;6175-48-0;DTXSID50411405

Chemical Property of 1-[(2-Fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea

Chemical Property:

• Vapor Pressure: 4.17E-10mmHg at 25°C
• Boiling Point: 499.4°Cat760mmHg
• Flash Point: 255.8°C
• Density: 1.253g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 374.14642732
• Heavy Atom Count: 26
• Complexity: 454

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)NC(=S)N(CC2CCCO2)CC3=CC=CC=C3F

Technology Process of 1-[(2-Fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea

There total 3 articles about 1-[(2-Fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea 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: 73.0%

pentan-1-ol (71-41-0) + 2-Pentanone (107-87-9) → decan-4-one (624-16-8) + 3-ethyloctan-2-one (6175-48-0) + (E)-dec-5-en-4-one (64235-55-8)

Guidance literature:

With [Cp*₂Ir₂(μ-N,N′-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)oxalamidato)Cl₂]; calcium hydroxide; at 140 ℃; for 23h; under 750.075 - 2250.23 Torr; Catalytic behavior; Autoclave; Inert atmosphere;

DOI:10.1021/acs.oprd.0c00362

Reference yield: 45.0%

3-bromooctane (999-64-4) + acetyl chloride (75-36-5) → 3-ethyloctan-2-one (6175-48-0)

Guidance literature:

3-bromooctane; With ethylmagnesium iodide; copper(l) iodide; zinc; In diethyl ether; at 35 ℃; for 48h;

acetyl chloride; In diethyl ether; for 1h;

DOI:10.1023/A:1025684302325

Reference yield:

→ 3-ethyloctan-2-one (6175-48-0)

Guidance literature:

Oct-2-en, Aethanal;

upstream raw materials:

3-bromooctane

acetyl chloride

pentan-1-ol

2-Pentanone