Hexyl isocyanate

Base Information

• Chemical Name: Hexyl isocyanate
• CAS No.: 2525-62-4
• Deprecated CAS: 409316-51-4
• Molecular Formula: C7H13 N O
• Molecular Weight: 127.186
• Hs Code.: 29291090
• European Community (EC) Number: 219-763-8
• UNII: K9T9YK3VJU
• DSSTox Substance ID: DTXSID8062492
• Nikkaji Number: J62.495K
• Wikidata: Q26841203
• Metabolomics Workbench ID: 60380
• Mol file: 2525-62-4.mol

Synonyms:Hexyl isocyanate;2525-62-4;1-Isocyanatohexane;Hexane, 1-isocyanato-;1-Hexyl isocyanate;hexylmonoisocyanate;n-Hexyl isocyanate;hexyl monoisocyanate;EINECS 219-763-8;K9T9YK3VJU;Isocyanic acid n-hexyl ester;CHEBI:59058;Hexylisocyanate;isocyanatohexane;isocyanato-hexane;n-Hexylisocyanate;1-isocyanatohexan;n-hexyl-isocyanate;1-Isocyanatohexane #;Hexyl isocyanate, 97%;UNII-K9T9YK3VJU;Epitope ID:122965;Isocyanic Acid Hexyl Ester;SCHEMBL77933;DTXSID8062492;MFCD00037047;AKOS009158659;LS-183274;FT-0634343;I0492;D91170;EN300-2001188;J-640355;J-800358;Q26841203

Chemical Property of Hexyl isocyanate

Chemical Property:

• Appearance/Colour: Light yellow liquid.
• Vapor Pressure: 5.95mmHg at 25°C
• Refractive Index: n20/D 1.421(lit.)
• Boiling Point: 162-164 ºC
• Flash Point: 59 ºC
• PSA: 29.43000
• Density: 0.873
• LogP: 1.90250
• Water Solubility.: DECOMPOSES
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 127.099714038
• Heavy Atom Count: 9
• Complexity: 95.1

Purity/Quality:

99% ^*data from raw suppliers

Hexyl isocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 10-20/21/22-42-36/37/38
• Safety Statements: 23-36/37-37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCN=C=O
• Uses: Hexyl isocyanate may be employed for the synthesis of following:rigid-rod, helical isocyanate-based macromonomersrod-coil-rod triblock copolymers with 2-vinylpyridine, by living anionic polymerizationchiral poly(n-hexyl isocyanate) (PHIC) macromonomers, by living anionic polymerization

Technology Process of Hexyl isocyanate

There total 20 articles about Hexyl 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: 78.3%

→ Hexyl isocyanate (2525-62-4,26746-07-6) + Hexamethylene diisocyanate (822-06-0,28182-81-2,28574-90-5,88357-62-4)

Guidance literature:

With dibutyltin(II) dilaurate; at 140 - 240 ℃; for 1.66667h; under 20 Torr;

Reference yield: 70.0%

heptanoyl azide (701231-79-0) → Hexyl isocyanate (2525-62-4,26746-07-6)

Guidance literature:

In toluene; at 85 ℃; Flow reactor;

Reference yield:

hexan-1-amine (111-26-2) + bis(trichloromethyl) carbonate (32315-10-9) → Hexyl isocyanate (2525-62-4,26746-07-6)

Guidance literature:

In toluene; at 20 ℃;

DOI:10.1039/b510474b

upstream raw materials:

Heptanoic acid chloride

N-hexyl-3-oxobutaneamide

heptanoyl azide

heptanamide

Downstream raw materials:

4-methyl-N-hexylbenzamide

1,4-dibenzyl-2-(hexylaminocarbonylaminomethyl)piperazine

benzene-1,2-di-N-n-hexylcarbamate

Refernces

• 1、 Baghbanzadeh, Mostafa,Belding, Lee,Yuan, Li,Park, Junwoo,Al-Sayah, Mohammad H.,Bowers, Carleen M.,Whitesides, George M.. "Dipole-Induced Rectification Across AgTS/SAM//Ga2O3/EGaIn Junctions". . p. 8969 - 8980. Retrieved 2019.
• 2、 -. "FLOW CHEMISTRY SYNTHESIS OF ISOCYANATES". Paragraph 0175; 0185-0187. . Retrieved 2021/06/22.
• 3、 Petti, Alessia,Fagnan, Corentin,van Melis, Carlo G. W.,Tanbouza, Nour,Garcia, Anthony D.,Mastrodonato, Andrea,Leech, Matthew C.,Goodall, Iain C. A.,Dobbs, Adrian P.,Ollevier, Thierry,Lam, Kevin. "Supporting-Electrolyte-Free Anodic Oxidation of Oxamic Acids into Isocyanates: An Expedient Way to Access Ureas, Carbamates, and Thiocarbamates". . p. 2614 - 2621. Retrieved 2021/06/27.