Butyl thiocyanate

Base Information

• Chemical Name: Butyl thiocyanate
• CAS No.: 628-83-1
• Molecular Formula: C5H9 N S
• Molecular Weight: 115.199
• European Community (EC) Number: 211-056-2
• NSC Number: 1478
• UNII: Y19G61H3JY
• DSSTox Substance ID: DTXSID4060860
• Nikkaji Number: J48.833J
• Wikidata: Q27294131
• Mol file: 628-83-1.mol

Synonyms:Butyl thiocyanate;628-83-1;n-Butyl thiocyanate;1-Thiocyanobutane;n-Butyl rhodanate;THIOCYANIC ACID, BUTYL ESTER;Butyrhodanid;1-Thiocyanatobutane;Butylthiokyanat;n-Butylthiocyanate;Butyrhodanid [German];Butylthiokyanat [Czech];(butylsulfanyl)carbonitrile;NSC 1478;EINECS 211-056-2;BRN 1098562;UNII-Y19G61H3JY;AI3-28245;Y19G61H3JY;NSC-1478;Butylthiocyanate;1-thiocyanato-butane;WLN: NCS4;NORMAL-BUTYLTHIOCYANATE;SCHEMBL3674142;BUTANE, 1-THIOCYANATO-;DTXSID4060860;NSC1478;MFCD00039476;AKOS009028847;LS-152636;CS-0238108;FT-0632659;EN300-19007;E80437;Q27294131

Chemical Property of Butyl thiocyanate

Chemical Property:

• Vapor Pressure: 0.76mmHg at 25°C
• Melting Point: -59oC
• Refractive Index: 1.4360 (estimate)
• Boiling Point: 183.7 ºC at 760 mmHg
• Flash Point: 64.9 ºC
• PSA: 49.09000
• Density: 0.972 g/cm³
• LogP: 2.00078
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 115.04557046
• Heavy Atom Count: 7
• Complexity: 71.4

Purity/Quality:

98% ^*data from raw suppliers

NORMAL-BUTYLTHIOCYANATE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R22:Harmful if swallowed.; R32:Contact with acids liberates very toxic gas.; R36:Irritating to eyes.
• Hazard Codes: R22:Harmful if swallowed.; R32:Contact with acids liberates very toxic gas.; R36:Irritating to eyes.
• Statements: 22-32-36
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCSC#N

Technology Process of Butyl thiocyanate

There total 29 articles about Butyl 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: 96.3%

butyl para-toluenesulfonate (778-28-9) → n-butylthiocyanate (628-83-1)

Guidance literature:

With sodium thiocyanide; In water; at 60 ℃; for 0.67h;

DOI:10.1002/ejoc.201001227

Reference yield: 93.9%

1-bromo-butane (109-65-9) → n-butylthiocyanate (628-83-1)

Guidance literature:

With sodium thiocyanide; In water; at 60 ℃; for 1h;

DOI:10.1002/ejoc.201001227

Reference yield: 91.0%

potassium thioacyanate (333-20-0) + butyl <2>betylate fluorosulfate → n-butylthiocyanate (628-83-1)

Guidance literature:

In water; at 25 ℃; for 2h;

DOI:10.1021/ja00389a038

upstream raw materials:

1-bromo-butane

potassium thioacyanate

ammonium thiocyanate

butyl para-toluenesulfonate

Downstream raw materials:

1-butyl S-thiocarbamate

perfluoro-1-butanesulfonyl fluoride

butane-1-sulfonic acid

1-bromo-butane

Refernces

• 1、 Goodajdar, Bijan Mombeni,Akbari, Farideh,Davarpanah, Jamal. "PEG-DIL-based MnCl42?: A novel phase transfer catalyst for nucleophilic substitution reactions of benzyl halides". . . Retrieved 2019/01/04.
• 2、 Kiasat, Ali Reza,Zarinderakht, Nasrollah,Sayyahi, Soheil. "β-cyclodextrin immobilized onto dowex resin: A unique microvessel and heterogeneous catalyst in nucleophilic substitution reactions". experimental part. p. 699 - 702. Retrieved 2012/05/05.