3,4,5-Trimethoxyphenyl isothiocyanate

Base Information

• Chemical Name: 3,4,5-Trimethoxyphenyl isothiocyanate
• CAS No.: 35967-24-9
• Molecular Formula: C10H11NO3S
• Molecular Weight: 225.268
• Hs Code.: 29309090
• European Community (EC) Number: 252-820-5
• UNII: 7A2333C6KU
• DSSTox Substance ID: DTXSID90189515
• Nikkaji Number: J319.597J
• Mol file: 35967-24-9.mol

Synonyms:3,4,5-Trimethoxyphenyl isothiocyanate;35967-24-9;5-Isothiocyanato-1,2,3-trimethoxybenzene;3,4,5-trimethoxyphenylisothiocyanate;Benzene, 5-isothiocyanato-1,2,3-trimethoxy-;7A2333C6KU;EINECS 252-820-5;SCHEMBL457065;UNII-7A2333C6KU;DTXSID90189515;3,4,5 trimethoxyphenylisothiocyanate;GEO-03398;MFCD00041076;STK501314;3,4,5-Trimethoxyphenyl isothiocynate;AKOS000212395;3,4,5-trimethoxy-phenyl isothiocyanate;5-isothiocyanato-1.2.3-trimethoxybenzene;BP-11154;LS-03000;3,4,5-Trimethoxyphenyl isothiocyanate, 98%;5-Isothiocyanato-1,2,3-trimethoxybenzene #;FT-0614173;A12457

Chemical Property of 3,4,5-Trimethoxyphenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 9.02E-05mmHg at 25°C
• Melting Point: 62-65 °C (lit.)
• Refractive Index: 1.527
• Boiling Point: 350.2 °C at 760 mmHg
• Flash Point: 165.6 °C
• PSA: 72.14000
• Density: 1.15 g/cm³
• LogP: 2.44670
• Sensitive.: Moisture Sensitive
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 225.04596439
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

98%min ^*data from raw suppliers

3,4,5-Trimethoxyphenyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)N=C=S

Technology Process of 3,4,5-Trimethoxyphenyl isothiocyanate

There total 7 articles about 3,4,5-Trimethoxyphenyl 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: 100.0%

carbon disulfide (75-15-0,12122-00-8) + 3,4,5-Trimethoxyaniline (24313-88-0) → (3,4,5-trimethoxyphenyl)isothiocyanate (35967-24-9)

Guidance literature:

carbon disulfide; 3,4,5-Trimethoxyaniline; With triethylamine; In ethanol; at 20 ℃;

With dmap; di-tert-butyl dicarbonate; In ethanol; at 20 ℃; for 0.25h; Further stages.;

DOI:10.1016/j.tetlet.2008.03.045

Reference yield: 99.0%

thiophosgene (463-71-8) + 3,4,5-Trimethoxyaniline (24313-88-0) → (3,4,5-trimethoxyphenyl)isothiocyanate (35967-24-9)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 23 ℃; for 1h;

DOI:10.1002/anie.202004321

Reference yield: 69.0%

5-isocyano-1,2,3-trimethoxybenzene → (3,4,5-trimethoxyphenyl)isothiocyanate (35967-24-9)

Guidance literature:

With sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene; at 40 ℃; for 4h; Green chemistry;

DOI:10.1039/d0ra10436a

upstream raw materials:

thiophosgene

3,4,5-Trimethoxyaniline

3,4,5-trimethoxyaniline hydrochloride

carbon disulfide

Downstream raw materials:

(hexahydro-pyrido[1,2-c][1,3]thiazin-1-ylidene)-(3,4,5-trimethoxy-phenyl)-amine

1-(3,4,5-trimethoxyphenyl)thiourea

1-methyl-1H-indole-5-carbothioic acid (3,4,5-trimethoxy-phenyl)-amide

Refernces

• 1、 Rong, Hao-Jie,Chen, Tao,Xu, Ze-Gang,Su, Tian-Duo,Shang, Yu,Wang, Yong-Qiang,Yang, Cui-Feng. "4-Dimethylaminopyridine-catalyzed synthesis of isothiocyanates from amines and carbon disulfide". . . Retrieved 2021/03/03.
• 2、 Nickisch,Conen,Gabrielsen,Meier. "A more sustainable isothiocyanate synthesis by amine catalyzed sulfurization of isocyanides with elemental sulfur". . p. 3134 - 3142. Retrieved 2021/01/28.