n-Butyl isocyanide

Base Information

• Chemical Name: n-Butyl isocyanide
• CAS No.: 2769-64-4
• Molecular Formula: C5H9N
• Molecular Weight: 83.1332
• Hs Code.: 29299000
• European Community (EC) Number: 220-458-7
• UNII: 2T7Q0CK9IF
• DSSTox Substance ID: DTXSID50182047
• Nikkaji Number: J117.151H
• Wikidata: Q27092961
• Metabolomics Workbench ID: 146454
• Mol file: 2769-64-4.mol

Synonyms:1-isocyanobutane;butyl isocyanide;n-butylisocyanide

Chemical Property of n-Butyl isocyanide

Chemical Property:

• Appearance/Colour: clear colourless to yellow liquid
• Refractive Index: n20/D 1.396(lit.)
• Boiling Point: 117.25°C (estimate)
• Flash Point: 69 °F
• PSA: 0.00000
• Density: 0.795 g/mL at 25 °C
• LogP: 0.93650
• Storage Temp.: 0-6°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 83.073499291
• Heavy Atom Count: 6
• Complexity: 57.6

Purity/Quality:

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

Butyl isocyanide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn，F
• Hazard Codes: F,Xn
• Statements: 11-20/21/22-37
• Safety Statements: 7-16-23-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Nitrogen Compounds
• Canonical SMILES: CCCC[N+]#[C-]
• Uses: Butyl isocyanide was used to study the crystal structure of carbon monoxide dehydrogenases-II isolated from Carboxydothermus hydrogenoformans. It was used to probe the mechanism of NO activation of the hemoprotein soluble guanylate cyclase. .

Technology Process of n-Butyl isocyanide

There total 17 articles about n-Butyl isocyanide 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: 96.0%

N-butylformamide (871-71-6) → n-butyl isonitrile (2769-64-4)

Guidance literature:

With quinoline; p-toluenesulfonyl chloride; at 75 ℃; for 1h; under 1 Torr; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.5b05033

Reference yield: 95.0%

n-butylcarbonimidic dichloride (5652-92-6) → n-butyl isonitrile (2769-64-4)

Guidance literature:

With lithium perchlorate; In N,N-dimethyl-formamide; at 15 ℃; Electrolysis;

DOI:10.1016/S0040-4020(99)00509-8

Reference yield: 80.0%

di(η5-C5H3(SiMe3)2)niobium(Cl)(CN-n-Bu) → Nb(C5H3(Si(CH3)3)2)2Cl(O2) + n-butyl isonitrile (2769-64-4)

Guidance literature:

With O₂; In tetrahydrofuran; under inert atmosphere, O2 is bubbled through soln.; filtn., evapn., extn. (cold hexane), extract is cooled (-40°C);

DOI:10.1016/0022-328X(89)88007-6

upstream raw materials:

tetrachloromethane

picric acid ; N,N'-dibutyl-formamidine picrate

1-iodo-butane

silver(I) cyanide

Downstream raw materials:

nonan-1-al

(2E)-3-cyclopentylacrylaldehyde

n-butyl isocyanide

butyl isothiocyanate