Octyl thiocyanate

Base Information

• Chemical Name: Octyl thiocyanate
• CAS No.: 19942-78-0
• Molecular Formula: C9H17NS
• Molecular Weight: 171.307
• European Community (EC) Number: 243-436-9
• NSC Number: 100743
• UNII: F55XC7W6Y5
• DSSTox Substance ID: DTXSID90173717
• Nikkaji Number: J48.853D
• Wikidata: Q27277659
• Mol file: 19942-78-0.mol

Synonyms:Octyl thiocyanate;n-Octyl thiocyanate;19942-78-0;1-Thiocyanatooctane;Octyl rhodanate;Oktylthiokyanat;THIOCYANIC ACID, OCTYL ESTER;Oktylthiokyanat [Czech];EINECS 243-436-9;NSC 100743;BRN 1755531;UNII-F55XC7W6Y5;AI3-01125;F55XC7W6Y5;NSC-100743;octylthiocyanate;1-OCTYL THIOCYANATE;SCHEMBL4935480;DTXSID90173717;NSC100743;AKOS006274564;LS-152718;FT-0637930;Q27277659

Chemical Property of Octyl thiocyanate

Chemical Property:

• Vapor Pressure: 0.0222mmHg at 25°C
• Melting Point: 21 °C
• Refractive Index: 1.472
• Boiling Point: 250 °C at 760 mmHg
• Flash Point: 105 °C
• PSA: 49.09000
• Density: 0.928 g/cm³
• LogP: 3.56118
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 171.10817072
• Heavy Atom Count: 11
• Complexity: 114

Purity/Quality:

98% ^*data from raw suppliers

N-OCTYL THIOCYANATE 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCSC#N

Technology Process of Octyl thiocyanate

There total 40 articles about Octyl 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: 100.0%

ammonium thiocyanate + octanol (111-87-5) → octyl thiocyanate (19942-78-0)

Guidance literature:

ammonium thiocyanate; With 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octanebis(tetrafluoroborate); In acetonitrile; at 20 ℃; for 0.333333h;

octanol; In acetonitrile; for 0.25h;

DOI:10.1016/j.jfluchem.2012.03.005

Reference yield: 100.0%

1-bromo-octane (111-83-1) + potassium thioacyanate (333-20-0) → octyl thiocyanate (19942-78-0)

Guidance literature:

C(CH₂S(=O)C₆H₁₃)4; at 100 ℃; for 0.5h;

Reference yield: 95.0%

octanol (111-87-5) + ammonium thiocyanate (1147550-11-5) → octyl thiocyanate (19942-78-0)

Guidance literature:

With bromine; triphenylphosphine; In acetonitrile; at 20 ℃;

DOI:10.1039/a906113d

upstream raw materials:

1-bromo-octane

potassium thioacyanate

sodium thiocyanide

1-octyl p-toluenesulfonate

Downstream raw materials:

octane-1-sulfonyl chloride

Octanethiol

dioctyl disulfide

S-octyl 4-nitrobenzothioate

Refernces

• 1、 Landini, Dario,Maia, Angelamaria,Montanari, Fernando,Rolla, Franco. "Effect of the Leaving Group and Solvent in Nucleophilic Aliphatic Substitutions Promoted by Quarternary Onium Salts". . p. 3774 - 3777. Retrieved 1983.
• 2、 Allen. "-". . p. 198. Retrieved 1935.
• 3、 Todorovi?, Uro?,Klose, Immo,Maulide, Nuno. "Straightforward Access to Thiocyanates via Dealkylative Cyanation of Sulfoxides". supporting information. p. 2510 - 2513. Retrieved 2021/04/13.
• 4、 Khajeh-Kolaki, Aslan,Mokhtari, Babak. "2,4,4,6-Tetrabromo-2,5-cyclohexadienone as an efficient reagent for phosphine-free electrophilic transformation of alcohols and epoxides". . p. 251 - 258. Retrieved 2016/06/01.