Ethyl thiocyanate

Base Information

• Chemical Name: Ethyl thiocyanate
• CAS No.: 542-90-5
• Molecular Formula: C3H5 N S
• Molecular Weight: 87.1454
• Hs Code.: 29309070
• European Community (EC) Number: 208-833-3
• NSC Number: 8827
• UN Number: 2929,2902
• UNII: PF9AD5G86Z
• DSSTox Substance ID: DTXSID7060259
• Nikkaji Number: J1.602K
• Wikipedia: Ethyl_thiocyanate
• Wikidata: Q5404512
• Mol file: 542-90-5.mol

Synonyms:ETHYL THIOCYANATE;542-90-5;Ethylthiocyanate;Thiocyanic acid, ethyl ester;Ethyl rhodanate;Ethyl sulfocyanate;Aethylrhodanid;Ethane, thiocyanato-;Ethyl rhodanide;Ethylthiokyanat;Aethylrhodanid [German];Ethylthiokyanat [Czech];Thiocyanic Acid Ethyl Ester;HSDB 6394;NSC 8827;EINECS 208-833-3;UNII-PF9AD5G86Z;BRN 1737620;PF9AD5G86Z;AI3-18429;NSC-8827;thiocyanatoethane;Thiocyanic acid ethyl;Ethyl thiocyanate, 97%;(ethylsulfanyl)carbonitrile;WLN: NCS2;DTXSID7060259;ETHYL THIOCYANATE [HSDB];NSC8827;MFCD00001834;AKOS015897514;LS-152689;Ethyl thiocyanate;Thiocyanic acid ethyl ester;T0200;D92318;EN300-315937;A830085;Q5404512;THIOCYANIC ACID, ETHYL ESTER ETHANE,1-THIOCYANO

Chemical Property of Ethyl thiocyanate

Chemical Property:

• Appearance/Colour: Volatile liquid.
• Melting Point: -85.5°C
• Refractive Index: n20/D 1.462(lit.)
• Boiling Point: 138 ºC
• Flash Point: 22 ºC
• PSA: 49.09000
• Density: 1.01
• LogP: 1.22058
• Storage Temp.: Flammables area
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 87.01427034
• Heavy Atom Count: 5
• Complexity: 51.2
• Transport DOT Label: Poison Flammable Liquid

Purity/Quality:

98% or more ^*data from raw suppliers

Ethyl Thiocyanate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 10-20/21/22-36/37/38
• Safety Statements: 26-36/37-24/25-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Pesticides -> Other Insecticides
• Canonical SMILES: CCSC#N
• Uses: Ethyl thiocyanate was used in the synthesis of hydrogen cyanide by undergoing in situ reduction with dithiothreitol.

Technology Process of Ethyl thiocyanate

There total 43 articles about Ethyl thiocyanate 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: 62.0%

poly(N-methyl-4-vinyl-pyridinium)thiocyanate + ethyl bromide (74-96-4) → ethyl isothiocyanate (542-90-5)

Guidance literature:

In hexane; at 20 ℃; for 72h;

DOI:10.1002/jccs.200700183

Reference yield: 57.0%

sodium thiocyanide (540-72-7) + triethylamine (121-44-8) → ethyl isothiocyanate (542-90-5)

Guidance literature:

With 2-chloro-4,6-dimethoxy-1 ,3,5-triazine; In acetone; Reflux;

Reference yield:

Thiocyanate (302-04-5,1111-68-8,37223-05-5,62476-95-3,69924-38-5,81210-01-7,60168-45-8) + triethyloxonium fluoroborate (368-39-8) → ethyl isothiocyanate (542-90-5) + Ethyl isothiocyanate (542-85-8)

Guidance literature:

In water; for 0.666667h; Inert atmosphere;

DOI:10.1021/ac900865d

upstream raw materials:

Diazoethan

thiocyanic acid

ethyl bromide

thiocyanato-acetic acid ethyl ester

Downstream raw materials:

benzoyldithiocarbamic acid ethyl ester

S-ethyl O,O-dimethyl phosphorothiolate

N-acetyldithiocarbamic acid ethyl ester

Cyansaeure-n-butylester

Refernces

• 1、 D'Ulivo, Alessandro,Pagliano, Enea,Onor, Massimo,Pitzalis, Emanuela,Zamboni, Roberto. "Vapor generation of inorganic anionic species after aqueous phase alkylation with trialkyloxonium tetrafluoroborates". experimental part. p. 6399 - 6406. Retrieved 2010/04/06.
• 2、 Zarchi, Mohammad Ali Karimi. "Polymer-supported thiocyanate as new, versatile and efficient polymeric reagent for conversion of alkyl halides to corresponding alkyl thiocyanates under mild conditions". . p. 1299 - 1302. Retrieved 2008/02/13.