Cyclooctyl isothiocyanate

Base Information

• Chemical Name: Cyclooctyl isothiocyanate
• CAS No.: 33522-04-2
• Molecular Formula: C₉H₁₅NS
• Molecular Weight: 169.291
• Hs Code.: 2930909090
• European Community (EC) Number: 670-994-4
• DSSTox Substance ID: DTXSID00374117
• Nikkaji Number: J582.985B
• Mol file: 33522-04-2.mol

Synonyms:Cyclooctyl isothiocyanate;isothiocyanatocyclooctane;33522-04-2;CYCLOOCTylisoTHIOCYANATE;SCHEMBL1457267;DTXSID00374117;MHPKAOOPCYGVPY-UHFFFAOYSA-N;MFCD00040882;AKOS000211796;FS-4767;FT-0624243;A821815

Chemical Property of Cyclooctyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.0139mmHg at 25°C
• Refractive Index: 1.5440
• Boiling Point: 266.9°Cat760mmHg
• Flash Point: 116.6°C
• PSA: 44.45000
• Density: 1.04g/cm³
• LogP: 3.20210
• Sensitive.: Moisture Sensitive
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 169.09252066
• Heavy Atom Count: 11
• Complexity: 142

Purity/Quality:

97% ^*data from raw suppliers

CyclooctylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCC(CCC1)N=C=S

Technology Process of Cyclooctyl isothiocyanate

There total 5 articles about Cyclooctyl isothiocyanate 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:

thiophosgene (463-71-8) + cyclooctylamine (5452-37-9) → Cyclooctylisothiocyanat (33522-04-2)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 25 ℃; for 1h;

DOI:10.2478/s11696-012-0228-1

Reference yield:

Cyclooctan (292-64-8) + sodium thiocyanide (540-72-7) → cyclooctyl thiocyanate (5263-56-9) + Cyclooctylisothiocyanat (33522-04-2)

Guidance literature:

With tert.-butylhydroperoxide; ferric nitrate; In pyridine; acetic acid; for 11h; Ambient temperature;

DOI:10.1016/S0040-4020(01)80736-5

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + cyclooctylamine (5452-37-9) → Cyclooctylisothiocyanat (33522-04-2)

Guidance literature:

With dicyclohexyl-carbodiimide; In diethyl ether;

DOI:10.1021/jo00973a019

upstream raw materials:

carbon disulfide

cyclooctylamine

cyclooctyl thiocyanate

Cyclooctan