Thiocyanic acid, 4-phenoxybenzyl ester

Base Information

• Chemical Name: Thiocyanic acid, 4-phenoxybenzyl ester
• CAS No.: 73909-02-1
• Molecular Formula: C₁₄H₁₁NOS
• Molecular Weight: 241.313
• DSSTox Substance ID: DTXSID50224491
• Nikkaji Number: J1.329.112H
• Wikidata: Q83103086
• ChEMBL ID: CHEMBL300810
• Mol file: 73909-02-1.mol

Synonyms:4-Phenoxybenzyl thiocyanate;Thiocyanic acid, 4-phenoxybenzyl ester;73909-02-1;BRN 3296584;Thiocyanic acid, (4-phenoxyphenyl)methyl ester;3-06-00-04553 (Beilstein Handbook Reference);(4-Phenoxybenzyl) thiocyanate;CHEMBL300810;DTXSID50224491;1-phenoxy-4-(thiocyanato-methyl)-benzene;LS-152721;AM20041099

Chemical Property of Thiocyanic acid, 4-phenoxybenzyl ester

Chemical Property:

• Vapor Pressure: 5.16E-06mmHg at 25°C
• Boiling Point: 381.2°Cat760mmHg
• Flash Point: 184.3°C
• Density: 1.205g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 241.05613515
• Heavy Atom Count: 17
• Complexity: 259

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)CSC#N

Technology Process of Thiocyanic acid, 4-phenoxybenzyl ester

There total 4 articles about Thiocyanic acid, 4-phenoxybenzyl 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: 13.0%

4-phenoxybenzyl chloride (4039-92-3) + potassium thioacyanate (333-20-0) → 4-phenoxy-benzyl thiocyanate (73909-02-1)

Guidance literature:

In N,N-dimethyl-formamide; at 100 ℃; for 3h;

DOI:10.1021/jm9905007

Reference yield:

4-phenoxy benzaldehyde (67-36-7) → 4-phenoxy-benzyl thiocyanate (73909-02-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 84 percent / NaBH₄ / ethanol / 2 h / 20 °C

2: Ph₃P; Cl₄C / acetonitrile / 20 °C

3: 13 percent / dimethylformamide / 3 h / 100 °C

With tetrachloromethane; sodium tetrahydroborate; triphenylphosphine; In ethanol; N,N-dimethyl-formamide; acetonitrile; 1: Reduction / 2: Chlorination / 3: Substitution;

DOI:10.1021/jm9905007

Reference yield:

(4-phenoxyphenyl)methanol (2215-78-3) → 4-phenoxy-benzyl thiocyanate (73909-02-1)

Guidance literature:

Multi-step reaction with 2 steps

1: Ph₃P; Cl₄C / acetonitrile / 20 °C

2: 13 percent / dimethylformamide / 3 h / 100 °C

With tetrachloromethane; triphenylphosphine; In N,N-dimethyl-formamide; acetonitrile; 1: Chlorination / 2: Substitution;

DOI:10.1021/jm9905007

upstream raw materials:

4-phenoxybenzyl chloride

potassium thioacyanate

4-phenoxy benzaldehyde

(4-phenoxyphenyl)methanol

Refernces