Cyclohexanemethyl isocyanate

Base Information

• Chemical Name: Cyclohexanemethyl isocyanate
• CAS No.: 51163-24-7
• Molecular Formula: C8H13NO
• Molecular Weight: 139.197
• Hs Code.: 2929109000
• European Community (EC) Number: 625-973-4
• DSSTox Substance ID: DTXSID70392262
• Nikkaji Number: J2.765.994B
• Mol file: 51163-24-7.mol

Synonyms:Cyclohexanemethyl isocyanate;51163-24-7;Isocyanatomethylcyclohexane;(isocyanatomethyl)cyclohexane;Cyclohexane, (isocyanatomethyl)-;cyclohexylmethylisocyanate;cyclohexylmethyl isocyanate;isocyanatomethyl-cyclohexane;SCHEMBL268784;Cyclohexanemethyl isocyanate 97;DTXSID70392262;DUDXQIXWPJMPRQ-UHFFFAOYSA-N;Cyclohexanemethyl isocyanate, 97%;BCA16324;MFCD03701631;AKOS010078731;EN300-272508

Chemical Property of Cyclohexanemethyl isocyanate

Chemical Property:

• Vapor Pressure: 0.321mmHg at 25°C
• Refractive Index: n20/D 1.4610(lit.)
• Boiling Point: 193-194oC(lit.)
• Flash Point: 169 °F
• PSA: 29.43000
• Density: 0.974 g/mL at 25oC(lit.)
• LogP: 1.90250
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 139.099714038
• Heavy Atom Count: 10
• Complexity: 132

Purity/Quality:

98%,99%, ^*data from raw suppliers

Cyclohexanemethyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCC(CC1)CN=C=O

Technology Process of Cyclohexanemethyl isocyanate

There total 11 articles about Cyclohexanemethyl 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: 26.0%

Cyclohexylacetic acid (5292-21-7) → cyclohexanemethyl isocyanate (51163-24-7)

Guidance literature:

With 4-methyl-morpholine; sodium azide; chloroformic acid ethyl ester; In tetrahydrofuran; at -10 ℃; for 0.5h;

Reference yield:

N-methylcyclohexylamine (100-60-7) + bis(trichloromethyl) carbonate (32315-10-9) → cyclohexanemethyl isocyanate (51163-24-7)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 1h;

Reference yield:

phosgene (75-44-5) + cyclohexylmethylamine (3218-02-8) → cyclohexanemethyl isocyanate (51163-24-7)

Guidance literature:

DOI:10.1111/j.2042-7158.1964.tb07510.x

upstream raw materials:

phosgene

cyclohexylmethylamine

trichloromethyl chloroformate

Cyclohexylacetic acid

Downstream raw materials:

C₁₉H₂₂N₆O₂

1,3-Bis(cyclohexylmethyl)urea

Refernces

• 1、 Vartak, Abhishek,Goins, Christopher,De Moura, Vinicius Calado Nogueira,Schreidah, Celine M.,Landgraf, Alexander D.,Lin, Boren,Du, Jianyang,Jackson, Mary,Ronning, Donald R.,Sucheck, Steven J.. "Biochemical and microbiological evaluation of: N-aryl urea derivatives against mycobacteria and mycobacterial hydrolases". . p. 1197 - 1204. Retrieved 2019/07/25.
• 2、 Yang, Ling-Ling,Li, Guo-Bo,Ma, Shuang,Zou, Chan,Zhou, Shu,Sun, Qi-Zheng,Cheng, Chuan,Chen, Xin,Wang, Li-Jiao,Feng, Shan,Li, Lin-Li,Yang, Sheng-Yong. "Structure-activity relationship studies of pyrazolo[3,4-d]pyrimidine derivatives leading to the discovery of a novel multikinase inhibitor that potently inhibits FLT3 and VEGFR2 and evaluation of its activity against acute myeloid leukemia in vitro and in vivo". supporting information. p. 1641 - 1655. Retrieved 2013/04/10.