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MIC
CAS: 624-83-9 | C2H3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-83-9
Molecular Formula:
C2H3NO
Molecular Weight:
57.052 g/mol
Names and Synonyms:
MIC
Synonym
Methyl Isocyanate
Synonym
Methane, isocyanato-
Synonym
Isocyanic acid, methyl ester
Synonym
Isocyanatomethane
Synonym
Methyl isocyanate
Synonym
NSC 64323
Synonym
(Methylimino)(oxo)methane
Synonym
Identifiers:
SMILES:
CN=C=O
InChI:
InChI=1S/C2H3NO/c1-3-2-4/h1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 57.05 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_isocyanate None | Legacy Database |
| cas-boiling-point | 39.1-40.1 °C None | Legacy Database |
| cas-canonical-smile | O=C=NC None | Legacy Database |
| cas-density | 0.9599 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3NO/c1-3-2-4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -45 °C None | Legacy Database |
| cas-name | Methyl isocyanate None | Legacy Database |
| wikipedia-name | Methyl isocyanate None | Legacy Database |
| LogP | -0.04799999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 57.052 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 57.021463716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.0455 | RDKit |