Isocyanato(~2~H_3_)methane

Base Information

• Chemical Name: Isocyanato(~2~H_3_)methane
• CAS No.: 74829-45-1
• Molecular Formula: C₂H₃NO
• Molecular Weight: 60.0281
• DSSTox Substance ID: DTXSID50996343
• Mol file: 74829-45-1.mol

Synonyms:74829-45-1;Isocyanato(~2~H_3_)methane;DTXSID50996343;AKOS005138024

Chemical Property of Isocyanato(~2~H_3_)methane

Chemical Property:

• Vapor Pressure: 531.16mmHg at 25°C
• Refractive Index: 1.393
• Boiling Point: 34.968°C at 760 mmHg
• Flash Point: -6.667°C
• PSA: 29.43000
• Density: 0.927g/cm³
• LogP: -0.04800
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 60.040293957
• Heavy Atom Count: 4
• Complexity: 44

Purity/Quality:

METHYL-D3 ISOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN=C=O
• Isomeric SMILES: [2H]C([2H])([2H])N=C=O

Technology Process of Isocyanato(~2~H_3_)methane

There total 4 articles about Isocyanato(~2~H_3_)methane 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: 81.0%

N,N-diphenyl-N'-[2H3]methylurea → trideuterio-isocyanato-methane (74829-45-1)

Guidance literature:

1.) r.t. to 200 deg C, 1.5 h, 2.) 200-230 deg C, 3 h;

Reference yield:

acetyl azide-d3 → trideuterio-isocyanato-methane (74829-45-1)

Guidance literature:

In diphenylether; biphenyl; at 50 - 60 ℃;

DOI:10.1002/oms.1210150406

Reference yield:

[D3]acetonitrile (2206-26-0) → trideuterio-isocyanato-methane (74829-45-1) + C2(2)H3NO + C2(2)H3NO*C2(2)H3N + C2(2)H3NO

Guidance literature:

With ozone; at -258.2 ℃; Product distribution; Mechanism; Irradiation; solid Argon matrix;

DOI:10.1021/j100339a015

upstream raw materials:

[D₃]acetonitrile

Downstream raw materials:

thiofanox-d3

Refernces

• 1、 Curl et al.. "". . p. 3335,3339. Retrieved 1963.
• 2、 Mielke, Zofia,Hawkins, Michael,Andrews, Lester. "Matrix Reactions of Oxygen Atoms with CH3CN. Infrared Spectra of HOCH2CN and CH3CNO". . p. 558 - 564. Retrieved 2007/10/02.