Butyl isocyanatoacetate

Base Information

• Chemical Name: Butyl isocyanatoacetate
• CAS No.: 17046-22-9
• Molecular Formula: C7H11NO3
• Molecular Weight: 157.169
• Hs Code.: 2929109000
• European Community (EC) Number: 241-114-2
• NSC Number: 518681
• UNII: CVM3W9Q955
• DSSTox Substance ID: DTXSID1066152
• Nikkaji Number: J208.645J
• Mol file: 17046-22-9.mol

Synonyms:Butyl isocyanatoacetate;17046-22-9;n-Butyl isocyanatoacetate;butyl 2-isocyanatoacetate;Acetic acid, isocyanato-, butyl ester;isocyanatoacetic acid n-butyl ester;Acetic acid, 2-isocyanato-, butyl ester;CVM3W9Q955;butyl N-(oxomethylene)glycinate;EINECS 241-114-2;NSC 518681;NSC-518681;Butyl=isocyanatoacetate;UNII-CVM3W9Q955;Butyl isocyanatoacetate, 98%;SCHEMBL1493035;DTXSID1066152;butyl N-(oxomethylidene)glycinate;Isocyanatoacetic Acid Butyl Ester;GEO-03693;MFCD00041743;NSC518681;STK504631;Acetic acid,2-isocyanato-,butyl ester;AKOS005171742;(BUTOXYCARBONYL)METHYL ISOCYANATE;BS-44097;BB 0261796;FT-0627392;I0358;D91130;J-010625

Chemical Property of Butyl isocyanatoacetate

Chemical Property:

• Appearance/Colour: Clear colorless to slightly yellow liquid
• Vapor Pressure: 0.431mmHg at 25°C
• Refractive Index: n20/D 1.43(lit.)
• Boiling Point: 194.9 °C at 760 mmHg
• Flash Point: 70.7 °C
• PSA: 55.73000
• Density: 1.04 g/cm³
• LogP: 0.66550
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: Slightly soluble in water
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 157.07389321
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

98% ^*data from raw suppliers

Butyl Isocyanatoacetate >97.0%(GC) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCOC(=O)CN=C=O

Technology Process of Butyl isocyanatoacetate

There total 1 articles about Butyl isocyanatoacetate 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:

phosgene (75-44-5) + glycine n-butyl ester hydrochloride (13048-99-2) → butyl-2-isocyanatoacetate (17046-22-9)

Guidance literature:

DOI:10.1021/jo01351a088

Reference yield: 100.0%

butyl-2-isocyanatoacetate (17046-22-9) + 8-[4-(N,N-dimethylamino)phenyl]octa-5,7-diyn-1-ol → C23H30N2O4

Guidance literature:

With C₃₂H₆₄O₄S; In toluene;

DOI:10.1080/15421406.2013.804753

Reference yield: 80.0%

butyl-2-isocyanatoacetate (17046-22-9) + 8-[4-(9H-carbazol-9-yl)phenyl]octa-5,7-diyn-1-ol → butyl 2-{[({8-[4-(9H-carbazol-9-yl)phenyl]-octa-5,7-diyn-1-yl}oxy)carbonyl]amino}acetate

Guidance literature:

With dibutyltin dilaurate; triethylamine; In 1,2-dimethoxyethane; at 50 ℃; for 12h; Inert atmosphere;

DOI:10.1246/bcsj.20150019

upstream raw materials:

phosgene

glycine n-butyl ester hydrochloride