2,4-Dimethoxyphenyl isothiocyanate

Base Information

• Chemical Name: 2,4-Dimethoxyphenyl isothiocyanate
• CAS No.: 33904-03-9
• Molecular Formula: C9H9NO2S
• Molecular Weight: 195.242
• Hs Code.: 2930909090
• European Community (EC) Number: 624-195-2
• DSSTox Substance ID: DTXSID80371200
• Nikkaji Number: J410.651B
• ChEMBL ID: CHEMBL4755232
• Mol file: 33904-03-9.mol

Synonyms:2,4-Dimethoxyphenyl isothiocyanate;33904-03-9;1-isothiocyanato-2,4-dimethoxybenzene;2,4-DIMETHOXYPHENylisoTHIOCYANATE;1-isothiocyanato-2,4-dimethoxy-benzene;MFCD00041058;SCHEMBL222435;CHEMBL4755232;DTXSID80371200;STK397871;1-isothiocyanato-2.4-dimethoxybenzene;AKOS000212353;BP-10900;Benzene, 1-isothiocyanato-2,4-dimethoxy-;D4943;FT-0610140;FT-0610142;Isothiocyanic Acid 2,4-Dimethoxyphenyl Ester;D90352;A821994;J-019369;F1915-0008

Chemical Property of 2,4-Dimethoxyphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000308mmHg at 25°C
• Melting Point: 52-55 °C
• Refractive Index: 1.537
• Boiling Point: 331 ºC at 760 mmHg
• Flash Point: 154 ºC
• PSA: 62.91000
• Density: 1.12 g/cm³
• LogP: 2.43810
• Sensitive.: Moisture Sensitive
• 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: 204

Purity/Quality:

98%min ^*data from raw suppliers

2,4-Dimethoxyphenyl Isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4-Dimethoxyphenyl isothiocyanate

There total 9 articles about 2,4-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: 95.0%

carbon disulfide (75-15-0,12122-00-8) + 2,4-Dimethoxyaniline (2735-04-8,161687-55-4) → 2,4-dimethoxyphenyl isothiocyanate (33904-03-9)

Guidance literature:

carbon disulfide; 2,4-Dimethoxyaniline; With potassium carbonate; In water;

With 1,3,5-trichloro-2,4,6-triazine; In dichloromethane; water; at 0 ℃; for 0.5h;

DOI:10.1016/j.bmc.2020.115633

Reference yield: 60.0%

Langlois reagent (2926-29-6) + 2,4-Dimethoxyaniline (2735-04-8,161687-55-4) → 2,4-dimethoxyphenyl isothiocyanate (33904-03-9)

Guidance literature:

With copper(l) iodide; phosphonic acid diethyl ester; In toluene; at 110 ℃; for 16h; Schlenk technique; Green chemistry;

DOI:10.1039/c7cc02373a

Reference yield:

thiophosgene (463-71-8) + 2,4-Dimethoxyaniline (2735-04-8,161687-55-4) → 2,4-dimethoxyphenyl isothiocyanate (33904-03-9)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/jacs.9b12457

upstream raw materials:

carbon disulfide

2,4-Dimethoxyaniline

N,N-Dimethylthiocarbamoyl chloride

Langlois reagent

Downstream raw materials:

2-[3-(2,4-dimethoxy-phenyl)-thioureido]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

1-(2,4-dimethoxyphenyl)thiourea

C₂₉H₃₃N₃O₄S