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Ethyl Isocyanate
CAS: 109-90-0 | C3H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-90-0
Molecular Formula:
C3H5NO
Molecular Mass:
71.08 g/mol
Names and Synonyms:
Ethyl Isocyanate
Ethane, isocyanato-
Isocyanic acid, ethyl ester
Isocyanatoethane
Ethyl isocyanate
NSC 89687
Identifiers:
SMILES:
CCN=C=O
InChI:
InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
Key Properties
Boiling Point
60 °C
CAS Common Chemistry
Melting Point
204-205 °C
CAS Common Chemistry
Density
0.90 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 | 71.08 g/mol | CAS Common Chemistry |
| 71.079 g/mol | RDKit | |
| 71.03711378 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9031 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 60 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUDNUHPRLBTKOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C | CAS Common Chemistry |
| Name | Ethyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 0.3421 | RDKit |
| Molar Refractivity | 18.662499999999998 | RDKit |
