3,4-DIMETHOXYPHENETHYL ISOTHIOCYANATE

Base Information

• Chemical Name: 3,4-DIMETHOXYPHENETHYL ISOTHIOCYANATE
• CAS No.: 21714-25-0
• Molecular Formula: C11H13NO2S
• Molecular Weight: 223.296
• Hs Code.: 2930909090
• Mol file: 21714-25-0.mol

Synonyms:Isothiocyanicacid, 3,4-dimethoxyphenethyl ester (8CI);3,4-Dimethoxyphenethyl isothiocyanate;

Chemical Property of 3,4-DIMETHOXYPHENETHYL ISOTHIOCYANATE

Chemical Property:

• Vapor Pressure: 9.7E-05mmHg at 25°C
• Refractive Index: 1.5880
• Boiling Point: 349.1 °C at 760 mmHg
• Flash Point: 164.9 °C
• PSA: 62.91000
• Density: 1.08g/cm³
• LogP: 2.34910
• Sensitive.: Moisture Sensitive

Purity/Quality:

99% ^*data from raw suppliers

3,4-dimethoxyphenethylisothiocyanate ^*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: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 3,4-DIMETHOXYPHENETHYL ISOTHIOCYANATE

There total 4 articles about 3,4-DIMETHOXYPHENETHYL 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: 94.0%

carbon disulfide (75-15-0,12122-00-8) + 2-(3,4-dimethoxyphenyl)-ethylamine (120-20-7) → 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene (21714-25-0)

Guidance literature:

carbon disulfide; 2-(3,4-dimethoxyphenyl)-ethylamine; With triethylamine; In ethanol; at 20 ℃; for 1h;

With dmap; di-tert-butyl dicarbonate; at 0 - 20 ℃; for 4h;

DOI:10.1016/j.bmcl.2014.11.014

Reference yield: 75.0%

(3,4-dimethoxy-phenethyl)-dithiocarbamic acid (53356-29-9) → 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene (21714-25-0)

Guidance literature:

With 1,1'-(ethane-1,2-diyl)dipyridinium bistribromide; triethylamine; In acetonitrile; Cooling with liquid nitrogen;

DOI:10.1080/00397910903219476

Reference yield:

C6H15N*C11H15NO2S2 (1208070-79-4) → 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene (21714-25-0)

Guidance literature:

With iodine; triethylamine; In ethyl acetate; Cooling with ice;

DOI:10.1039/b914283p

upstream raw materials:

C₆H₁₅N*C₁₁H₁₅NO₂S₂

(3,4-dimethoxy-phenethyl)-dithiocarbamic acid

carbon disulfide

2-(3,4-dimethoxyphenyl)-ethylamine

Downstream raw materials:

1-(3,4-dimethoxyphenethyl)thiourea

14-(3,4-dihydroxyphenyl)-2,3,11,12-tetrahydroxy-6H-chromeno[4′,3′:4,5]pyrrolo[2,1-a]isoquinolin-6-one

Refernces

• 1、 Klintworth, Robin,de Koning, Charles B.,Michael, Joseph P.. "Practical Decagram-Scale Synthesis of a Lamellarin Analogue and Deprotection of Lamellarin Isopropyl Ethers". . p. 3860 - 3871. Retrieved 2020/06/17.
• 2、 Squarcialupi, Lucia,Betti, Marco,Catarzi, Daniela,Varano, Flavia,Falsini, Matteo,Ravani, Annalisa,Pasquini, Silvia,Vincenzi, Fabrizio,Salmaso, Veronica,Sturlese, Mattia,Varani, Katia,Moro, Stefano,Colotta, Vittoria. "The role of 5-arylalkylamino- and 5-piperazino- moieties on the 7-aminopyrazolo[4,3-d]pyrimidine core in affecting adenosine A1 and A2A receptor affinity and selectivity profiles". . p. 248 - 263. Retrieved 2017/11/10.