Thiocyanic acid, 4-chlorobenzyl ester

Base Information

• Chemical Name: Thiocyanic acid, 4-chlorobenzyl ester
• CAS No.: 2082-64-6
• Molecular Formula: C8H6ClNS
• Molecular Weight: 183.661
• Hs Code.: 2930909090
• NSC Number: 56501
• DSSTox Substance ID: DTXSID20174934
• Nikkaji Number: J48.834H
• Wikidata: Q83045120
• Mol file: 2082-64-6.mol

Synonyms:4-Chlorobenzyl thiocyanate;2082-64-6;Thiocyanic acid, 4-chlorobenzyl ester;(4-chlorophenyl)methyl thiocyanate;Thiocyanic acid, (4-chlorophenyl)methyl ester;4-Chlorobenzylthiocyanate;4-Chlorbenzylthiocyanat;(4-Chlorobenzyl)thiocyanate;NSC56501;4-Chlor-benzyl-thiocyanat [German];NSC 56501;BRN 2209283;{[(4-chlorophenyl)methyl]sulfanyl}carbonitrile;4-Chlor-benzyl-thiocyanat;WLN: NCS1R DG;SCHEMBL4921123;DTXSID20174934;MFCD01680436;NSC-56501;AKOS006279845;LS-152641;0-06-00-00466 (Beilstein Handbook Reference)

Chemical Property of Thiocyanic acid, 4-chlorobenzyl ester

Chemical Property:

• Vapor Pressure: 0.00196mmHg at 25°C
• Melting Point: 40-41 °C
• Boiling Point: 291.3°C at 760 mmHg
• Flash Point: 130°C
• PSA: 49.09000
• Density: 1.26
• LogP: 3.05428
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 182.9909481
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

98%min ^*data from raw suppliers

4-Chlorobenzyl thiocyanate 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CSC#N)Cl

Technology Process of Thiocyanic acid, 4-chlorobenzyl ester

There total 16 articles about Thiocyanic acid, 4-chlorobenzyl 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: 95.0%

ammonium thiocyanate (1147550-11-5) + para-Chlorobenzyl alcohol (873-76-7) → 4-chlorobenzyl thiocyanate (2082-64-6)

Guidance literature:

With fluorosulfonyl fluoride; sodium carbonate; In ethyl acetate; at 20 ℃; for 5h;

DOI:10.1055/s-0040-1707151

Reference yield: 95.0%

4-chlorobenzyltrimethylsilyl ether (14856-74-7) + ammonium thiocyanate (1147550-11-5) → 4-chlorobenzyl thiocyanate (2082-64-6)

Guidance literature:

With chloro-diphenylphosphine; In acetonitrile; for 0.0333333h; Reflux;

DOI:10.1080/10426507.2013.855771

Reference yield: 92.0%

2-(4-chlorobenzyloxy)tetrahydro-2H-pyran (18484-03-2) + ammonium thiocyanate (1147550-11-5) → 4-chlorobenzyl thiocyanate (2082-64-6)

Guidance literature:

ammonium thiocyanate; With triphenylphosphine dibromide 1:1 addition complex; In acetonitrile; at 20 ℃;

2-(4-chlorobenzyloxy)tetrahydro-2H-pyran; In acetonitrile; at 20 ℃;

DOI:10.1080/104265090917439

upstream raw materials:

C₂₅H₂₁ClNS⁽¹⁺⁾*CNS^(1-)

potassium thioacyanate

4-chlorobenzyl bromide

ammonium thiocyanate

Downstream raw materials:

7-chloro-2-(4-chloro-benzylsulfanyl)-pyrano[3,4-e][1,3]oxazine-4,5-dione

bis(4-chlorobenzyl)disulfide

N-(4-Chlorobenzyl)-N'-{4-chloro-2-[(4-ethoxyphenyl)amino]phenyl}thiourea

C₁₈H₁₅ClS₂