4-Ethoxyphenyl isothiocyanate

Base Information

• Chemical Name: 4-Ethoxyphenyl isothiocyanate
• CAS No.: 3460-49-9
• Molecular Formula: C9H9NOS
• Molecular Weight: 179.243
• Hs Code.: 2930909090
• European Community (EC) Number: 222-410-0
• NSC Number: 108217
• DSSTox Substance ID: DTXSID00188175
• Nikkaji Number: J76.396I
• Mol file: 3460-49-9.mol

Synonyms:4-Ethoxyphenyl isothiocyanate;3460-49-9;1-Ethoxy-4-isothiocyanatobenzene;4-ETHOXYPHENylisoTHIOCYANATE;p-Ethoxyphenyl isothiocyanate;1-ethoxy-4-isothiocyanato-benzene;Benzene, 1-ethoxy-4-isothiocyanato-;4-isothiocyanatophenetol;EINECS 222-410-0;NSC108217;4-Isothiocyanatophenetole;p-ethoxyphenylisothiocyanate;SCHEMBL631317;Phenylisothiocyanate, 4-ethoxy;1-isothiocyanato-4-ethoxybenzene;DTXSID00188175;Ethyl 4-isothiocyanatophenyl ether;HMS1786H11;1-Ethoxy-4-isothiocyanatobenzene #;MFCD00041096;STK315328;AKOS000212245;NSC 108217;NSC-108217;PS-10282;FT-0618855;4-ISOQUINOLINECARBOXYLICACID,ETHYLESTER;EN300-16935;E79198;J-802136;F2121-0326

Chemical Property of 4-Ethoxyphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.004mmHg at 25°C
• Melting Point: 60-61 °C
• Refractive Index: 1.544
• Boiling Point: 288.661 °C at 760 mmHg
• Flash Point: 128.378 °C
• PSA: 53.68000
• Density: 1.068 g/cm³
• LogP: 2.81960
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.04048508
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

4-ethoxyphenylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,T,Xi
• Hazard Codes: C,T,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=CC=C(C=C1)N=C=S

Technology Process of 4-Ethoxyphenyl isothiocyanate

There total 9 articles about 4-Ethoxyphenyl 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: 99.0%

thiophosgene (463-71-8) + 4-Ethoxyaniline (156-43-4) → 1-ethoxy-4-isothiocyanatobenzene (3460-49-9)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 25 ℃; for 12h;

DOI:10.1016/0040-4020(94)00921-G

Reference yield: 95.0%

carbon disulfide (75-15-0,12122-00-8) + 4-Ethoxyaniline (156-43-4) → 1-ethoxy-4-isothiocyanatobenzene (3460-49-9)

Guidance literature:

carbon disulfide; 4-Ethoxyaniline; With triethylamine; In tetrahydrofuran; at 0 - 20 ℃;

With dmap; di-tert-butyl dicarbonate; In tetrahydrofuran; at 0 - 20 ℃; for 2h;

DOI:10.1002/cmdc.201500418

Reference yield:

(4-ethoxy-phenyl)-dithiocarbamic acid (87551-32-4) → 1-ethoxy-4-isothiocyanatobenzene (3460-49-9)

Guidance literature:

With water; bei der Destillation des Bleisalzes;

upstream raw materials:

(4-ethoxy-phenyl)-dithiocarbamic acid

chlorothio-trichloro-methane

4-Ethoxyaniline

thiophosgene

Downstream raw materials:

azetidine-1-carbothioic acid 4-ethoxy-anilide

3-(4-ethoxy-phenyl)-5-furfurylidene-2-thioxo-thiazolidin-4-one

N-(4-ethoxyphenyl)-N'-(2-pyridyl) thiourea

N-(4-ethoxy-phenyl)-N'-(5-methyl-[2]pyridyl)-thiourea

Refernces

• 1、 Dolles, Dominik,Hoffmann, Matthias,Gunesch, Sandra,Marinelli, Oliviero,M?ller, Jan,Santoni, Giorgio,Chatonnet, Arnaud,Lohse, Martin J.,Wittmann, Hans-Joachim,Strasser, Andrea,Nabissi, Massimo,Maurice, Tangui,Decker, Michael. "Structure-Activity Relationships and Computational Investigations into the Development of Potent and Balanced Dual-Acting Butyrylcholinesterase Inhibitors and Human Cannabinoid Receptor 2 Ligands with Pro-Cognitive in Vivo Profiles". supporting information. p. 1646 - 1663. Retrieved 2018/03/06.
• 2、 Makarov, Vadim A.,Braun, Heike,Richter, Martina,Riabova, Olga B.,Kirchmair, Johannes,Kazakova, Elena S.,Seidel, Nora,Wutzler, Peter,Schmidtke, Michaela. "Pyrazolopyrimidines: Potent Inhibitors Targeting the Capsid of Rhino- and Enteroviruses". supporting information. p. 1629 - 1634. Retrieved 2015/10/06.