3,4,5-Trimethoxybenzoyl isothiocyanate

Base Information

• Chemical Name: 3,4,5-Trimethoxybenzoyl isothiocyanate
• CAS No.: 6939-63-5
• Molecular Formula: C11H11 N O4 S
• Molecular Weight: 253.279
• Hs Code.: 2930909090
• European Community (EC) Number: 230-074-1
• NSC Number: 57734
• UNII: ZVD3EJ8E92
• DSSTox Substance ID: DTXSID30219507
• Nikkaji Number: J265.969G
• Mol file: 6939-63-5.mol

Synonyms:3,4,5-Trimethoxybenzoyl isothiocyanate;6939-63-5;EINECS 230-074-1;NSC-57734;NSC57734;Benzoyl isothiocyanate, 3,4,5-trimethoxy-;NCIOpen2_002366;ZVD3EJ8E92;SCHEMBL4402084;DTXSID30219507;NSC 57734;AKOS008967090

Chemical Property of 3,4,5-Trimethoxybenzoyl isothiocyanate

Chemical Property:

• Vapor Pressure: 2.7E-06mmHg at 25°C
• Boiling Point: 390.2°C at 760 mmHg
• Flash Point: 189.8°C
• PSA: 89.21000
• Density: 1.21g/cm³
• LogP: 1.95540
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 253.04087901
• Heavy Atom Count: 17
• Complexity: 303

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,4,5-Trimethoxybenzoyl isothiocyanate

There total 6 articles about 3,4,5-Trimethoxybenzoyl 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: 96.0%

3,4,5-Trimethoxybenzoyl chloride (4521-61-3) → (3,4,5-trimethoxy)benzoyl isothiocyanate (6939-63-5)

Guidance literature:

With potassium thioacyanate; In acetonitrile; at 20 ℃; for 0.25h;

Reference yield:

potassium thioacyanate (333-20-0) + 3,4,5-Trimethoxybenzoyl chloride (4521-61-3) → (3,4,5-trimethoxy)benzoyl isothiocyanate (6939-63-5)

Guidance literature:

In acetone; at 20 ℃; Reflux;

DOI:10.1016/j.jfluchem.2009.09.003

Reference yield:

3,4,5-Trimethoxybenzoyl chloride (4521-61-3) + lead(II) thiocyanate (592-87-0) → (3,4,5-trimethoxy)benzoyl isothiocyanate (6939-63-5)

Guidance literature:

With benzene;

upstream raw materials:

3,4,5-Trimethoxybenzoyl chloride

lead(II) thiocyanate

potassium thioacyanate

ammonium thiocyanate

Downstream raw materials:

1-(3-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea

1-(2-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea

1-(4-fluorophenyl)-3-(3,4,5-trimethoxybenzoyl)thiourea