Cycloheptyl isocyanate

Base Information

• Chemical Name: Cycloheptyl isocyanate
• CAS No.: 4747-68-6
• Molecular Formula: C8H13NO
• Molecular Weight: 139.197
• Hs Code.: 2929109000
• European Community (EC) Number: 623-578-1
• DSSTox Substance ID: DTXSID80391746
• Mol file: 4747-68-6.mol

Synonyms:Cycloheptyl isocyanate;Isocyanatocycloheptane;4747-68-6;cycloheptylisocyanate;Cycloheptyl isocyanate, 97%;SCHEMBL770478;DTXSID80391746;JCNLHDHXQVZQAM-UHFFFAOYSA-N;GEO-03217;MFCD03701629;AKOS010078729;EN300-234935;F2147-0905

Chemical Property of Cycloheptyl isocyanate

Chemical Property:

• Vapor Pressure: 0.473mmHg at 25°C
• Refractive Index: n20/D 1.4680(lit.)
• Boiling Point: 188-189oC(lit.)
• Flash Point: 163 °F
• PSA: 29.43000
• Density: 1.051 g/mL at 25oC(lit.)
• LogP: 2.04500
• Storage Temp.: 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.099714038
• Heavy Atom Count: 10
• Complexity: 130

Purity/Quality:

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

isocyanatocycloheptane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCCC(CC1)N=C=O

Technology Process of Cycloheptyl isocyanate

There total 4 articles about Cycloheptyl 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: 67.0%

→ cycloheptyl isocyanate (4747-68-6)

Guidance literature:

Reference yield:

trimethylsilyl isocyanate (1118-02-1) + cycloheptane (291-64-5) → cycloheptyl isocyanate (4747-68-6)

Guidance literature:

With iodosylbenzene; Mn(5,10,15,20-tetramesitylporphinato)F; silver fluoride; In ethyl acetate; at 20 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.7b07658

Reference yield:

cycloheptanecarboxamide (1459-39-8) → cycloheptyl isocyanate (4747-68-6)

Guidance literature:

With sodium hydroxide; bromine; PTC; Yield given. Multistep reaction; CH₂Cl₂, H₂O, 25 deg C, 15 min.;

DOI:10.1016/0040-4039(80)80008-6

upstream raw materials:

phosgene

cycloheptanamine

cycloheptanecarboxamide

trimethylsilyl isocyanate

Downstream raw materials:

C₂₄H₃₂N₄O₄S

C₂₅H₃₄N₄O₄S

BM 8

eseroline

Refernces

• 1、 -. "Novel guanidinobenzamides". . . Retrieved 2008/06/13.
• 2、 HAYMAN,PETROW,STEPHENSON. "HYPOGLYCAEMIC AGENTS.". . p. 538 - 548. Retrieved 2007/10/07.