3,5-Dimethoxyphenyl isothiocyanate

Base Information

• Chemical Name: 3,5-Dimethoxyphenyl isothiocyanate
• CAS No.: 104968-58-3
• Molecular Formula: C9H9NO2S
• Molecular Weight: 195.242
• Hs Code.: 2930909090
• European Community (EC) Number: 641-281-5
• DSSTox Substance ID: DTXSID40146895
• Mol file: 104968-58-3.mol

Synonyms:3,5-Dimethoxyphenyl isothiocyanate;104968-58-3;1-Isothiocyanato-3,5-dimethoxybenzene;Benzene,1-isothiocyanato-3,5-dimethoxy-;1-isothiocyanato-3,5-dimethoxy-benzene;SCHEMBL1021008;3,5 dimethoxyphenylisothiocyanate;3,5-dimethoxyphenylisothiocyanate;DTXSID40146895;STR04868;GEO-03791;MFCD00041077;STK784771;1-isothiocyanato-3.5-dimethoxybenzene;AKOS000212552;1-Isothiocyanato-3,5-dimethoxybenzene #;CS-0147074;FT-0614646;FT-0614649;3,5-dimethoxyphenyl isothiocyanate, AldrichCPR;EN300-1693927;A801118

Chemical Property of 3,5-Dimethoxyphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000197mmHg at 25°C
• Melting Point: 50 °C
• Refractive Index: 1.537
• Boiling Point: 338.1 °C at 760 mmHg
• Flash Point: 158.3 °C
• PSA: 62.91000
• Density: 1.12 g/cm³
• LogP: 2.43810
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Sensitive.: Moisture Sensitive
• Solubility.: Chloroform
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.03539970
• Heavy Atom Count: 13
• Complexity: 192

Purity/Quality:

98%min ^*data from raw suppliers

3,5-Dimethoxyphenyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-43-22
• Safety Statements: 26-27-38-36/37

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,5-Dimethoxyphenyl isothiocyanate

There total 6 articles about 3,5-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: 67.0%

carbon disulfide (75-15-0,12122-00-8) + 3.5-dimethoxyaniline (10272-07-8) → 1-isothiocyanato-3,5-dimethoxybenzene (104968-58-3)

Guidance literature:

carbon disulfide; 3.5-dimethoxyaniline; With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; at 20 ℃; for 0.0833333h;

With 4‐(4,6‐dimethoxy‐1,3,5‐triazin‐2‐yl)‐4‐methylmorpholinium toluene‐4‐sulfonate; In dichloromethane; at 90 ℃; for 0.05h; Microwave irradiation;

DOI:10.3390/molecules26092740

Reference yield:

C9H11NO2S2*C6H15N → 1-isothiocyanato-3,5-dimethoxybenzene (104968-58-3)

Guidance literature:

With iodine; triethylamine; In ethyl acetate; at 0 ℃; for 0.25h;

DOI:10.1371/journal.pone.0174006

Reference yield:

phenyl N-(3,5-dimethoxyphenyl) thiocarbamate (279241-96-2) → 1-isothiocyanato-3,5-dimethoxybenzene (104968-58-3)

Guidance literature:

With trichlorosilane; triethylamine; In toluene; at 20 ℃; Inert atmosphere;

DOI:10.1021/acs.jmedchem.5b00035

upstream raw materials:

thiophosgene

3.5-dimethoxyaniline

1,3-dimethoxy-5-nitrobenzene

phenyl N-(3,5-dimethoxyphenyl) thiocarbamate

Downstream raw materials:

methyl-2-[(3,5-dimethoxyphenyl)amino]-1-{3-[methyl(2-pyridin-2-ylethyl)amino]propyl}-1H-benzimidazole-5-carboxylate

Refernces

• 1、 Sun, Maolin,Xu, Qile,Xu, Jingwen,Wu, Yue,Wang, Yueting,Zuo, Daiying,Guan, Qi,Bao, Kai,Wang, Jian,Wu, Yingliang,Zhang, Weige. "Synthesis and bioevaluation of N,4-diaryl-1,3-thiazole-2-amines as tubulin inhibitors with potent antiproliferative activity". . . Retrieved 2017/04/01.