3,4-Dimethoxyphenyl isothiocyanate

Base Information

• Chemical Name: 3,4-Dimethoxyphenyl isothiocyanate
• CAS No.: 33904-04-0
• Molecular Formula: C9H9 N O2 S
• Molecular Weight: 195.242
• Hs Code.: 29309090
• European Community (EC) Number: 671-025-8
• DSSTox Substance ID: DTXSID20187529
• Nikkaji Number: J410.652K
• ChEMBL ID: CHEMBL4644845
• Mol file: 33904-04-0.mol

Synonyms:3,4-Dimethoxyphenyl isothiocyanate;33904-04-0;4-Isothiocyanato-1,2-dimethoxybenzene;3,4-dimethoxyphenylisothiocyanate;4-isothiocyanato-1,2-dimethoxy-benzene;SCHEMBL76835;CHEMBL4644845;3,4 dimethoxyphenylisothiocyanate;LHPZZVZPOZPDDB-UHFFFAOYSA-;DTXSID20187529;MFCD00041075;STL185676;AKOS000212503;FS-4732;4-Isothiocyanato-1,2-dimethoxybenzene #;Benzene, 4-isothiocyanato-1,2-dimethoxy-;3,4-DIMETHOXY PHENYL ISOTHIOCYANATE;FT-0614347;FT-0614349;I0541;Isothiocyanic Acid 3,4-Dimethoxyphenyl Ester;D91178;A821995;F1915-0007

Chemical Property of 3,4-Dimethoxyphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00106mmHg at 25°C
• Melting Point: 47 °C
• Boiling Point: 171 °C
• Flash Point: 141.9°C
• PSA: 62.91000
• Density: 1.12g/cm³
• LogP: 2.43810
• Sensitive.: Moisture Sensitive
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.03539970
• Heavy Atom Count: 13
• Complexity: 204

Purity/Quality:

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

3,4-Dimethoxyphenyl Isothiocyanate 99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn:Harmful
• Statements: 20/21/22-36/37/38-34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)N=C=S)OC

Technology Process of 3,4-Dimethoxyphenyl isothiocyanate

There total 6 articles about 3,4-Dimethoxyphenyl 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: 93.0%

thiophosgene (463-71-8) + 3,4-dimethoxyaniline (6315-89-5) → 4-isothiocyanato-1,2-dimethoxybenzene (33904-04-0)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1055/s-2005-869900

Reference yield: 50.0%

[4-Chloro-[1,2,3]dithiazol-(5Z)-ylidene]-(3,4-dimethoxy-phenyl)-amine → 4-isothiocyanato-1,2-dimethoxybenzene (33904-04-0)

Guidance literature:

With ethylmagnesium bromide; In tetrahydrofuran; for 1h; Heating;

DOI:10.1039/a700551b DOI:10.1039/a707801c

Reference yield:

C9H11NO2S2 → 4-isothiocyanato-1,2-dimethoxybenzene (33904-04-0)

Guidance literature:

With dmap; di-tert-butyl dicarbonate; In ethanol; at -5 - 20 ℃;

DOI:10.1016/j.bmc.2019.115185

upstream raw materials:

thiophosgene

3,4-dimethoxyaniline

carbon disulfide

N,N-Dimethylthiocarbamoyl chloride

Downstream raw materials:

3-(3,4-dimethoxy-phenyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Refernces

• 1、 Al-Harrasi, Ahmed,Babanezhad Harikandei, Kosar,Bararjanian, Morteza,Ebrahimi, Samad Nejad,Kaiser, Marcel,Salehi, Peyman. "Synthesis, in-vitro antiprotozoal activity and molecular docking study of isothiocyanate derivatives". . . Retrieved 2019/12/09.
• 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.