2,5-Dimethoxyphenyl isothiocyanate

Base Information

• Chemical Name: 2,5-Dimethoxyphenyl isothiocyanate
• CAS No.: 40532-06-7
• Molecular Formula: C9H9 N O2 S
• Molecular Weight: 195.242
• Hs Code.: 29309090
• European Community (EC) Number: 624-179-5
• DSSTox Substance ID: DTXSID20193564
• Nikkaji Number: J410.660A
• Mol file: 40532-06-7.mol

Synonyms:2,5-Dimethoxyphenyl isothiocyanate;40532-06-7;2-Isothiocyanato-1,4-dimethoxybenzene;2,5-dimethoxyphenylisothiocyanate;Benzene, 2-isothiocyanato-1,4-dimethoxy-;SCHEMBL1457686;DTXSID20193564;BBL012573;MFCD00041059;STK803256;AKOS000212300;2-Isothiocyanato-1,4-dimethoxybenzene #;VS-03393;FT-0610407;FT-0610409;EN300-65156;A825157;F0001-1148

Chemical Property of 2,5-Dimethoxyphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000197mmHg at 25°C
• Melting Point: 33-36 °C(lit.)
• Refractive Index: 1.5270 (estimate)
• Boiling Point: 175 °C10 mm Hg(lit.)
• Flash Point: 158.3°C
• PSA: 62.91000
• Density: 1.12g/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:

99% ^*data from raw suppliers

2-isothiocyanato-1,4-dimethoxybenzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

Useful:

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

Technology Process of 2,5-Dimethoxyphenyl isothiocyanate

There total 5 articles about 2,5-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:

thiophosgene (463-71-8) + 2,5-Dimethoxybenzylamin*HCl (62994-90-5) → 2-isothiocyanato-1,4-dimethoxybenzene (40532-06-7)

Guidance literature:

With sodium hydrogencarbonate; In chloroform; for 0.5h;

DOI:10.1016/S0960-894X(01)00102-0

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + 2,5-dimethoxyaniline (102-56-7,102526-87-4) → 2-isothiocyanato-1,4-dimethoxybenzene (40532-06-7)

Guidance literature:

carbon disulfide; 2,5-dimethoxyaniline; With triethylamine; for 12h; Cooling with ice;

With chloroformic acid ethyl ester; In chloroform; at 25 ℃; for 6h;

DOI:10.1080/10426507.2020.1737062

Reference yield:

N,N'-bis-(2,5-dimethoxy-phenyl)-thiourea (708240-48-6) → 2-isothiocyanato-1,4-dimethoxybenzene (40532-06-7)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

N,N'-bis-(2,5-dimethoxy-phenyl)-thiourea

thiophosgene

2,5-dimethoxyaniline

hydrogenchloride

Downstream raw materials:

(2,5-dimethoxyphenyl)thiourea

N-(2,5-dimethoxy-phenyl)-N'-(4-fluoro-phenyl)-thiourea

N,N'-bis-(2,5-dimethoxy-phenyl)-thiourea

1-Phenyl-6-(2,5-dimethoxy-phenyl)-hydrazodithiocarbonamid

Refernces

• 1、 Wilson, Kenneth J.,Illig, Carl R.,Subasinghe, Nalin,Hoffman, James B.,Jonathan Rudolph,Soll, Richard,Molloy, Christopher J.,Bone, Roger,Green, David,Randall, Troy,Zhang, Marie,Lewandowski, Frank A.,Zhou, Zhao,Sharp, Celia,Maguire, Diane,Grasberger, Bruce,DesJarlais, Renee L.,Spurlino, John. "Synthesis of thiophene-2-carboxamidines containing 2-aminothiazoles and their biological evaluation as urokinase inhibitors". . p. 915 - 918. Retrieved 2007/10/03.