(R)-(-)-1-(4-Methoxyphenyl)ethyl isothiocyanate

Base Information

• Chemical Name: (R)-(-)-1-(4-Methoxyphenyl)ethyl isothiocyanate
• CAS No.: 737001-01-3
• Molecular Formula: C₁₀H₁₁NOS
• Molecular Weight: 193.269
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID60426964
• Mol file: 737001-01-3.mol

Synonyms:737001-01-3;1-[(1S)-1-ISOTHIOCYANATOETHYL]-4-METHOXYBENZENE;(R)-(-)-1-(4-Methoxyphenyl)ethyl isothiocyanate;DTXSID60426964;AG-G-91868;Benzene,1-[(1S)-1-isothiocyanatoethyl]-4-methoxy-(9ci)

Chemical Property of (R)-(-)-1-(4-Methoxyphenyl)ethyl isothiocyanate

Chemical Property:

• Refractive Index: 1.5820
• PSA: 53.68000
• Density: 1.122
• LogP: 2.85900
• Sensitive.: Moisture Sensitive
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.05613515
• Heavy Atom Count: 13
• Complexity: 193

Purity/Quality:

98%Min ^*data from raw suppliers

(S)-(+)-1-(4-METHOXYPHENYL)ETHYL ISOTHIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CC=C(C=C1)OC)N=C=S
• Isomeric SMILES: C[C@@H](C1=CC=C(C=C1)OC)N=C=S

Technology Process of (R)-(-)-1-(4-Methoxyphenyl)ethyl isothiocyanate

There total 3 articles about (R)-(-)-1-(4-Methoxyphenyl)ethyl 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: 72.0%

trimethylsilyl isothiocyanate (2290-65-5) + p-ethylanisole (1515-95-3) → 1-(1-Isothiocyanato-ethyl)-4-methoxy-benzene (737001-01-3)

Guidance literature:

With tetra-n-butylammonium hexafluoridophosphate; In 1,2-dichloro-ethane; at 20 ℃; for 6h; Solvent; Reagent/catalyst; chemoselective reaction; Inert atmosphere; Electrochemical reaction;

DOI:10.1021/acs.orglett.2c00415

Reference yield:

ammonium thiocyanate + rac-1-(4-methoxyphenyl)-ethanol (3319-15-1) → 1-methoxy-4-(1-thiocyanatoethyl)benzene + 1-(1-Isothiocyanato-ethyl)-4-methoxy-benzene (737001-01-3)

Guidance literature:

ammonium thiocyanate; With 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate); In acetonitrile; at 20 ℃; for 0.333333h;

rac-1-(4-methoxyphenyl)-ethanol; In acetonitrile; for 0.05h;

DOI:10.1016/j.jfluchem.2012.03.005

Reference yield:

thiophosgene (463-71-8) + 1(R)-(4-methoxyphenyl)-ethylamine (6298-96-0,22038-86-4,35600-82-9,41851-59-6) → C10H11NOS (749261-40-3,737001-01-3)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; for 3h;

DOI:10.1016/j.ejmech.2008.12.002

upstream raw materials:

rac-1-(4-methoxyphenyl)-ethanol

trimethylsilyl isothiocyanate

p-ethylanisole

thiophosgene

Downstream raw materials:

1-(2-Hydroxy-ethyl)-3-[1-(4-methoxy-phenyl)-ethyl]-thiourea

1-(2-Hydroxy-ethyl)-3-[1-(4-methoxy-phenyl)-ethyl]-1-methyl-thiourea