Isothiocyanatocyclobutane

Base Information

• Chemical Name: Isothiocyanatocyclobutane
• CAS No.: 6068-91-3
• Molecular Formula: C5H7NS
• Molecular Weight: 113.18
• Hs Code.: 2930909090
• European Community (EC) Number: 856-825-9
• DSSTox Substance ID: DTXSID00607053
• Mol file: 6068-91-3.mol

Synonyms:Isothiocyanatocyclobutane;6068-91-3;Cyclobutylisothiocyanate;CYCLOBUTYL ISOTHIOCYANATE;SCHEMBL6081194;DTXSID00607053;GEO-00855;MFCD13195634;AKOS011704062;EN300-156423;G31017

Chemical Property of Isothiocyanatocyclobutane

Chemical Property:

• Boiling Point: 184.4±7.0 °C(Predicted)
• PSA: 44.45000
• Density: 1.16±0.1 g/cm3(Predicted)
• LogP: 1.64170
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 113.02992040
• Heavy Atom Count: 7
• Complexity: 101

Purity/Quality:

97% ^*data from raw suppliers

Isothiocyanatocyclobutane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(C1)N=C=S

Technology Process of Isothiocyanatocyclobutane

There total 2 articles about Isothiocyanatocyclobutane 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:

carbon disulfide (75-15-0,12122-00-8) + cyclobutylamine (2516-34-9) → Cyclobutyl-isothiocyanat (6068-91-3)

Guidance literature:

With dicyclohexyl-carbodiimide; In diethyl ether;

DOI:10.1021/jo00973a019

Reference yield:

→ Cyclobutyl-isothiocyanat (6068-91-3)

Guidance literature:

aus Cyclopropylcarbinyl-thiocyanat;

DOI:10.1016/S0040-4039(01)99651-0

Reference yield:

Cyclobutyl-isothiocyanat (6068-91-3) + aniline (62-53-3) → 1-Cyclobutyl-3-phenylthiourea (33522-06-4)

Guidance literature:

DOI:10.1021/jo00973a019

upstream raw materials:

carbon disulfide

cyclobutylamine

Downstream raw materials:

1-Cyclobutyl-3-phenylthiourea