trans-4-Methylcyclohexyl isocyanate

Base Information

• Chemical Name: trans-4-Methylcyclohexyl isocyanate
• CAS No.: 38258-74-1
• Molecular Formula: C8H13 N O
• Molecular Weight: 139.197
• Hs Code.: 2929109000
• European Community (EC) Number: 608-715-5,642-921-6
• UNII: 3P79HS8WQB,UZ65NY8J3J
• DSSTox Substance ID: DTXSID00954039,DTXSID201249152
• Mol file: 38258-74-1.mol

Synonyms:32175-00-1;trans-4-methycyclohexyl isocyanate;1-isocyanato-4-methylcyclohexane;trans-4-methylcyclohexyl isocyanate;4-Methylcyclohexyl isocyanate;38258-74-1;trans-4-methylcyclohexylisocyanate;trans-4-methyl cyclohexyl isocyanate;32175-01-2;trans-1-Isocyanato-4-methylcyclohexane;(1s,4s)-1-isocyanato-4-methylcyclohexane;Cyclohexane, 1-isocyanato-4-methyl-, trans-;(1r,4r)-1-isocyanato-4-methylcyclohexane;MFCD06411231;Isocyanic acid, 4-methylcyclohexyl ester, cis-;1-isocyanato-4-methyl-cyclohexane;4-methylcyclohexylisocyanate;4-methyl cyclohexyl isocyanate;Isocyanic acid trans-4-methylcyclohexyl ester;4-methylcyclohexylisocyanat;3P79HS8WQB;UZ65NY8J3J;SCHEMBL1493050;SCHEMBL1992984;cis-4-Methylcyclohexylisocyanate;SCHEMBL13243289;DTXSID00954039;SWSXEZOUBBVKCO-UHFFFAOYSA-N;SWSXEZOUBBVKCO-ZKCHVHJHSA-N;DTXSID201249152;AMY37145;BCP28367;trans-4-Methyl-cyclohexyl isocyanate;AKOS006294831;AKOS010079089;AC-2126;1-Isocyanato-4-methylcyclohexane, cis-;1-Isocyanato-4-methylcyclohexane, trans-;AS-10953;SY003166;A5790;CS-0165185;FT-0639009;FT-0651265;EN300-272515;EN300-322309;Rel-(1s,4s)-1-isocyanato-4-methylcyclohexane;Isocyanic acid, 4-methylcyclohexyl ester, trans-;A824085;J-018668;J-525024;(1s,4s)-1-isocyanato-4-methylcyclohexane (Glimepiride Impurity);1-Isocyanato-4-methyl-cyclohexane;trans-4-Methylcyclohexylisocyanate

Chemical Property of trans-4-Methylcyclohexyl isocyanate

Chemical Property:

• Vapor Pressure: 0.818mmHg at 25°C
• Refractive Index: 1.518
• Boiling Point: 182 ºC
• Flash Point: 60 ºC
• PSA: 29.43000
• Density: 1.04
• LogP: 1.90090
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.099714038
• Heavy Atom Count: 10
• Complexity: 141

Purity/Quality:

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

4-METHYLCYCLOHEXYL ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(CC1)N=C=O

Technology Process of trans-4-Methylcyclohexyl isocyanate

There total 2 articles about trans-4-Methylcyclohexyl 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: 48.0%

→ trans-4-methylcyclohexyl isocyanate (38258-74-1)

Guidance literature:

Reference yield:

4-methylcyclohexanecarboxylic acid (4331-54-8) → trans-4-methylcyclohexyl isocyanate (38258-74-1)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In toluene; at 20 ℃; for 2.33333h; Reflux;

Reference yield: 92.0%

indole (120-72-9) + trans-4-methylcyclohexyl isocyanate (38258-74-1) → N-(-4-methylcyclohexyl)-1H-indole-1-carboxamide

Guidance literature:

With copper(l) iodide; In dimethyl sulfoxide; at 20 ℃; for 9h; Schlenk technique;

DOI:10.1002/ejoc.201900487

upstream raw materials:

4-methylcyclohexanecarboxylic acid

Downstream raw materials:

3-methyl-isoxazole-5-carboxylic acid 4-[(4-methyl-cyclohexylcarbamoyl)-sulfamoyl]-phenethylamide

C₂₃H₂₉N₃O₄S

C₂₂H₂₆ClN₃O₄S

C₂₄H₃₂N₄O₄S

Refernces

• 1、 -. "Novel guanidinobenzamides". . . Retrieved 2008/06/13.