(2-Isocyanatoethyl)cyclohexane

Base Information

• Chemical Name: (2-Isocyanatoethyl)cyclohexane
• CAS No.: 76649-96-2
• Molecular Formula: C9H15NO
• Molecular Weight: 153.224
• European Community (EC) Number: 849-698-6
• DSSTox Substance ID: DTXSID301298807
• Mol file: 76649-96-2.mol

Synonyms:(2-isocyanatoethyl)cyclohexane;76649-96-2;cyclohexyl ethyl isocyanate;SCHEMBL1846743;DTXSID301298807;Cyclohexane, (2-isocyanatoethyl)-;BDA64996;AKOS000187733;EN300-271396

Chemical Property of (2-Isocyanatoethyl)cyclohexane

Chemical Property:

• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 153.115364102
• Heavy Atom Count: 11
• Complexity: 144

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC(CC1)CCN=C=O

Technology Process of (2-Isocyanatoethyl)cyclohexane

There total 9 articles about (2-Isocyanatoethyl)cyclohexane 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:

2-cyclohexylethan-1-amine hydrochloride (5471-55-6) + trichloromethyl chloroformate (503-38-8) → c-hexylethyl isocyanate (76649-96-2)

Guidance literature:

With pyrographite; In ethyl acetate; Reflux;

DOI:10.1016/j.bmc.2011.03.046

Reference yield:

2-cyclohexylethylamine (4442-85-7) + trichloromethyl chloroformate (503-38-8) → c-hexylethyl isocyanate (76649-96-2)

Guidance literature:

With charcoal; In ethyl acetate; Reflux;

DOI:10.1016/j.bmcl.2013.06.075

Reference yield:

3-(2-cyclohexylethyl)-1,4,2-dioxazol-5-one → 2-oxo-1-azaspiro<4.5>decane (5498-74-8) + c-hexylethyl isocyanate (76649-96-2)

Guidance literature:

With C₄₈H₄₆N₆Ru⁽²⁺⁾*2BF₄^(1-); In 1,2-dichloro-benzene; at 4 ℃; for 30h; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.9b09301

upstream raw materials:

phosgene

2-cyclohexylethylamine

3-cyclohexylpropanamide

2-(2-cyclohexylethyl)isoindoline-1,3-dione

Downstream raw materials:

3-(1H-imidazol-4-yl)propyl 2-cyclohexylethylcarbamate hydrogen maleate

2-Cyclohexylethylphenylharnstoff

Refernces

• 1、 Sadek, Bassem,Shehab, Safa,Wiecek, Malgorzata,Subramanian, Dhanasekaran,Shafiullah, Mohamed,Kiec-Kononowicz, Katarzyna,Adem, Abdu. "Anticonvulsant properties of histamine H3 receptor ligands belonging to N-substituted carbamates of imidazopropanol". supporting information. p. 4886 - 4891. Retrieved 2013/09/02.
• 2、 Sy, Anita O.,Raksis, Joseph W.. "SYNTHESIS OF ALIPHATIC ISOCYANATES VIA A TWO-PHASE HOFMANN REACTION". . p. 2223 - 2226. Retrieved 2007/10/02.