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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 Weight:
71.079 g/mol
Names and Synonyms:
Ethyl Isocyanate
Synonym
Ethane, isocyanato-
Synonym
Isocyanic acid, ethyl ester
Synonym
Isocyanatoethane
Synonym
Ethyl isocyanate
Synonym
NSC 89687
Synonym
Identifiers:
SMILES:
CCN=C=O
InChI:
InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
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 | 71.08 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 60 °C None | Legacy Database |
| cas-canonical-smile | O=C=NCC None | Legacy Database |
| cas-density | 0.9031 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WUDNUHPRLBTKOJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 204-205 °C None | Legacy Database |
| cas-name | Ethyl isocyanate None | Legacy Database |
| LogP | 0.3421 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 71.079 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 71.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 18.662499999999998 | RDKit |