Thiocyanic acid, 4-methoxyphenyl ester

Base Information

• Chemical Name: Thiocyanic acid, 4-methoxyphenyl ester
• CAS No.: 5285-90-5
• Molecular Formula: C8H7NOS
• Molecular Weight: 165.216
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80200869
• Nikkaji Number: J690.589G
• Wikidata: Q83074040
• Mol file: 5285-90-5.mol

Synonyms:Thiocyanic acid, 4-methoxyphenyl ester;5285-90-5;(4-methoxyphenyl) thiocyanate;p-Anisyl thiocyanate;4-methoxyphenyl thiocyanate;[(4-METHOXYPHENYL)SULFANYL]FORMONITRILE;SCHEMBL469848;DTXSID80200869;Thiocyanicacid,4-methoxyphenylester;EN300-1699782

Chemical Property of Thiocyanic acid, 4-methoxyphenyl ester

Chemical Property:

• Vapor Pressure: 0.00468mmHg at 25°C
• Boiling Point: 276.9°C at 760 mmHg
• Flash Point: 121.3°C
• PSA: 58.32000
• Density: 1.2g/cm³
• LogP: 2.26838
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.02483502
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)SC#N

Technology Process of Thiocyanic acid, 4-methoxyphenyl ester

There total 72 articles about Thiocyanic acid, 4-methoxyphenyl ester 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: 98.0%

ammonium thiocyanate (1147550-11-5) + methoxybenzene (100-66-3) → 4-thiocyanatoanisole (5285-90-5)

Guidance literature:

With aluminum oxide; methanesulfonic acid; at 20 ℃; for 0.166667h; regioselective reaction; neat (no solvent);

DOI:10.3184/030823408X324706

Reference yield: 95.0%

ammonium thiocyanate + methoxybenzene (100-66-3) → 4-thiocyanatoanisole (5285-90-5)

Guidance literature:

With N-chloro-succinimide; at 20 ℃; for 0.0833333h; Irradiation; Green chemistry;

DOI:10.1080/00397911.2017.1390139

Reference yield: 95.0%

di(4-methoxyphenyl)iodonium triflate (1429318-45-5) + potassium thioacyanate (333-20-0) → 4-thiocyanatoanisole (5285-90-5)

Guidance literature:

In 1,2-dichloro-ethane; at 20 - 80 ℃; Schlenk technique;

DOI:10.1080/00397911.2016.1181764

upstream raw materials:

4-thiocyanato-phenol

dimethyl sulfate

cyanogen iodide

1-methoxy-4-methylsulfanyl-benzene

Downstream raw materials:

p-methoxyphenyl propyl sulfide

C₁₅H₁₅NO₃S₂

cyclohexyl-4-methoxyphenyl sulfide

para-methoxynitrobenzene

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