3-Ethoxycarbonylphenyl isothiocyanate

Base Information

• Chemical Name: 3-Ethoxycarbonylphenyl isothiocyanate
• CAS No.: 3137-84-6
• Molecular Formula: C10H9 N O2 S
• Molecular Weight: 207.253
• Hs Code.: 2930909090
• European Community (EC) Number: 671-063-5
• DSSTox Substance ID: DTXSID50334382
• Mol file: 3137-84-6.mol

Synonyms:3-Ethoxycarbonylphenyl isothiocyanate;3137-84-6;Ethyl 3-isothiocyanatobenzoate;Benzoic acid,3-isothiocyanato-, ethyl ester;3-Ethoxycarbonylphenyl isothiocyanate,;ethyl m-isothiocyanatobenzoate;SCHEMBL5558418;Ethyl 3-isothiocyanatobenzoate #;DTXSID50334382;MFCD00060375;AKOS015838800;BS-42362;FT-0634689;A820825

Chemical Property of 3-Ethoxycarbonylphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000118mmHg at 25°C
• Refractive Index: 1.558
• Boiling Point: 335.7°Cat760mmHg
• Flash Point: 156.8°C
• PSA: 70.75000
• Density: 1.14g/cm³
• LogP: 2.59760
• Water Solubility.: 51.81mg/L(25 oC)
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 207.03539970
• Heavy Atom Count: 14
• Complexity: 249

Purity/Quality:

98%min ^*data from raw suppliers

3-EthoxycarbonylphenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)N=C=S

Technology Process of 3-Ethoxycarbonylphenyl isothiocyanate

There total 2 articles about 3-Ethoxycarbonylphenyl isothiocyanate 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-aminobenzoic acid ethyl ester (582-33-2) + thiophosgene (463-71-8) → 3-ethoxycarbonylphenyl isothiocyanate (3137-84-6)

Guidance literature:

With chloroform; water;

Reference yield:

→ 3-ethoxycarbonylphenyl isothiocyanate (3137-84-6)

Guidance literature:

3-Amino-benzoesaeure-ethylester, Thiophosgen;

Reference yield: 92.0%

4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylic acid methyl amide (757251-39-1) + 3-ethoxycarbonylphenyl isothiocyanate (3137-84-6) → ethyl 3-(3-(2-fluoro-4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)thioureido)benzoate

Guidance literature:

In tetrahydrofuran; at 0 - 25 ℃; for 2h;

DOI:10.1016/j.tetlet.2020.152366

upstream raw materials:

3-aminobenzoic acid ethyl ester

thiophosgene

Downstream raw materials:

3,3'-thioureylene-di-benzoic acid diethyl ester

3-[(aminothioxomethyl)amino]benzoic acid ethyl ester

diethyl (3-ethoxycarbonylphenyl)thiocarbamoylmalonate

ethyl 3-[(hydrazinothioxomethyl)amino]benzoate