Methyl 6-isothiocyanatohexanoate

Base Information

• Chemical Name: Methyl 6-isothiocyanatohexanoate
• CAS No.: 16424-87-6
• Molecular Formula: C8H13NO2S
• Molecular Weight: 187.263
• Hs Code.: 2930909090
• European Community (EC) Number: 878-827-9
• DSSTox Substance ID: DTXSID20368134
• Mol file: 16424-87-6.mol

Synonyms:methyl 6-isothiocyanatohexanoate;16424-87-6;Hexanoic acid, 6-isothiocyanato-, methyl ester;SCHEMBL13123489;DTXSID20368134;METHYL6-ISOTHIOCYANATOHEXANOATE;AKOS001034126;Hexanoic acid,6-isothiocyanato-,methyl ester;EN300-10399

Chemical Property of Methyl 6-isothiocyanatohexanoate

Chemical Property:

• Vapor Pressure: 0.011mmHg at 25°C
• Refractive Index: 1.495
• Boiling Point: 262.3 °C at 760 mmHg
• Flash Point: 112.4 °C
• PSA: 70.75000
• Density: 1.05 g/cm³
• LogP: 1.82260
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 187.06669983
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

99% ^*data from raw suppliers

methyl6-isothiocyanatohexanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCCCN=C=S

Technology Process of Methyl 6-isothiocyanatohexanoate

There total 4 articles about Methyl 6-isothiocyanatohexanoate 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: 71.0%

thiophosgene (463-71-8) + methyl 6-aminocaproate hydrochloride (1926-80-3) → Methyl 6-Isothiocyanatohexanoate (16424-87-6)

Guidance literature:

With sodium hydrogencarbonate; In water;

DOI:10.1016/j.tet.2016.07.061

Reference yield: 56.0%

O-methylcaprolactim (2525-16-8) + thiophosgene (463-71-8) → Methyl 6-Isothiocyanatohexanoate (16424-87-6)

Guidance literature:

With calcium carbonate; In chloroform; for 3h; Ambient temperature;

Reference yield:

methyl 6-aminocaproate hydrochloride (1926-80-3) → Methyl 6-Isothiocyanatohexanoate (16424-87-6)

Guidance literature:

With dichloromethane; chloroform; triethylamine; Reagens 4: Chlorokohlensaeure-aethylester;

DOI:10.1021/ja01546a035

upstream raw materials:

O-methylcaprolactim

thiophosgene

methyl 6-aminocaproate hydrochloride

Downstream raw materials:

methyl 6-thioureidohexanoate

Refernces

• 1、 -. "Novel derivatives of benzimidazole and imidazo-pyridine and their use as medicaments". Page/Page column 12-14. . Retrieved 2008/06/13.