Thiocyanatoacetic acid butyl ester

Base Information

• Chemical Name: Thiocyanatoacetic acid butyl ester
• CAS No.: 5345-64-2
• Molecular Formula: C7H11NO2S
• Molecular Weight: 173.23
• Hs Code.: 2930909090
• NSC Number: 1716
• UNII: R10SIU4BNY
• DSSTox Substance ID: DTXSID60201617
• Nikkaji Number: J54.971A
• Wikidata: Q83074811
• Mol file: 5345-64-2.mol

Synonyms:Thiocyanatoacetic acid butyl ester;5345-64-2;ACETIC ACID, THIOCYANATO-, BUTYL ESTER;Thiocyano-essigsaeure-N-butyl-ester;NSC 1716;R10SIU4BNY;BRN 1771501;Thiocyano-essigsaeure-N-butyl-ester [German];NSC-1716;butyl 2-thiocyanatoacetate;4-03-00-00620 (Beilstein Handbook Reference);UNII-R10SIU4BNY;WLN: NCS1VO4;DTXSID60201617;NSC1716;ACETIC ACID, 2-THIOCYANATO-, BUTYL ESTER

Chemical Property of Thiocyanatoacetic acid butyl ester

Chemical Property:

• Vapor Pressure: 0.0138mmHg at 25°C
• Boiling Point: 258.3°C at 760 mmHg
• Flash Point: 110°C
• PSA: 75.39000
• Density: 1.118g/cm³
• LogP: 1.54398
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 173.05104977
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)CSC#N

Technology Process of Thiocyanatoacetic acid butyl ester

There total 1 articles about Thiocyanatoacetic acid butyl 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:

butyl chloroacetate (590-02-3) + ammonium thiocyanate (1147550-11-5) → thiocyanato-acetic acid butyl ester (5345-64-2)

Guidance literature:

With ethanol;

upstream raw materials:

butyl chloroacetate

ammonium thiocyanate