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Molecule
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
Identifiers
CAS Registry Number
624-83-9
SMILES
CN=C=O
InChI Key
HAMGRBXTJNITHG-UHFFFAOYSA-N
InChI
InChI=1S/C2H3NO/c1-3-2-4/h1H3
Names and Synonyms
- Methyl Isocyanate Synonym
- Methane, isocyanato- Synonym
- Isocyanic acid, methyl ester Synonym
- Isocyanatomethane Synonym
- Methyl isocyanate Synonym
- MIC Synonym
- NSC 64323 Synonym
- (Methylimino)(oxo)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 57.05 g/mol | CAS Common Chemistry |
| 57.052 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9599 g/cm3 @ 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 |
| -0.048 | RDKit | |
| Molar Refractivity | 14.0455 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 57.021463716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 57.05 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
