1-Cyclohexyl-ethyl isocyanate

Base Information

• Chemical Name: 1-Cyclohexyl-ethyl isocyanate
• CAS No.: 93470-26-9
• Molecular Formula: C9H15 N O
• Molecular Weight: 153.224
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID60601092
• Mol file: 93470-26-9.mol

Synonyms:1-cyclohexyl-ethyl isocyanate;1-isocyanatoethylcyclohexane;(1-isocyanatoethyl)cyclohexane;42065-81-6;SCHEMBL957439;DTXSID60601092;DB-057403;DB-057404;EN300-272167;A844605

Chemical Property of 1-Cyclohexyl-ethyl isocyanate

Chemical Property:

• Vapor Pressure: 0.161mmHg at 25°C
• Refractive Index: 1.4650
• Boiling Point: 213.8°Cat760mmHg
• Flash Point: 80.5°C
• PSA: 29.43000
• Density: 1.02g/cm³
• LogP: 2.29100
• Sensitive.: Moisture Sensitive
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 153.115364102
• Heavy Atom Count: 11
• Complexity: 155

Purity/Quality:

97% ^*data from raw suppliers

(R)-(-)-1-CYCLOHEXYLETHYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; R42:Ma
• Hazard Codes: R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; R42:Ma
• Statements: 25-36/37/38
• Safety Statements: 20-26-36/37-45-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1CCCCC1)N=C=O

Technology Process of 1-Cyclohexyl-ethyl isocyanate

There total 2 articles about 1-Cyclohexyl-ethyl isocyanate 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: 68.7%

bis(trichloromethyl) carbonate (32315-10-9) + [(1R)-1-cyclohexylethyl]amine (5913-13-3) → [(1R)-1-isocyanatoethyl]cyclohexane (93470-26-9,93470-27-0)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 0 ℃; for 1h;

Reference yield:

[(1R)-1-cyclohexylethyl]amine (5913-13-3) + trichloromethyl chloroformate (503-38-8) → [(1R)-1-isocyanatoethyl]cyclohexane (93470-26-9,93470-27-0)

Guidance literature:

With pyrographite; In ethyl acetate; for 5h; Heating;

DOI:10.1021/jm020910m

Reference yield: 94.7%

(2S,3R)-3-((2-(bis(4-methoxybenzyl)amino)pyridin-4-yl)methyl)-4-oxoazetidine-2-carboxylic acid + [(1R)-1-isocyanatoethyl]cyclohexane (93470-26-9,93470-27-0) → (2S,3R)-3-((2-(bis(4-methoxybenzyl)amino)pyridin-4-yl)methyl)-1-(((R)-1-cyclohexylethyl)carbamoyl)-4-oxoazetidine-2-carboxylic acid

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; at 20 ℃; Temperature; Inert atmosphere;

upstream raw materials:

[(1R)-1-cyclohexylethyl]amine

trichloromethyl chloroformate

bis(trichloromethyl) carbonate

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