Back to Search
Methyl Isocyanate
CAS: 624-83-9 | C2H3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-83-9
Molecular Formula:
C2H3NO
Molecular Mass:
57.05 g/mol
Names and Synonyms:
Methyl Isocyanate
Methane, isocyanato-
Isocyanic acid, methyl ester
Isocyanatomethane
Methyl isocyanate
MIC
NSC 64323
(Methylimino)(oxo)methane
Identifiers:
SMILES:
CN=C=O
InChI:
InChI=1S/C2H3NO/c1-3-2-4/h1H3
Key Properties
Boiling Point
39.1-40.1 °C
CAS Common Chemistry
Melting Point
-45 °C
CAS Common Chemistry
Density
0.96 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 57.05 g/mol | CAS Common Chemistry |
| 57.052 g/mol | RDKit | |
| 57.021463716 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9599 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_isocyanate | CAS Common Chemistry |
| Boiling Point | 39.1-40.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H3NO/c1-3-2-4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | Methyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | -0.04799999999999999 | RDKit |
| Molar Refractivity | 14.0455 | RDKit |
