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Allyl Isocyanate
CAS: 1476-23-9 | C4H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1476-23-9
Molecular Formula:
C4H5NO
Molecular Weight:
83.08999999999999 g/mol
Names and Synonyms:
Allyl Isocyanate
Common Name
NSC 96964
Synonym
2-Propenyl isocyanate
Synonym
Allyl isocyanate
Synonym
Propene, 3-isocyanato-
Synonym
3-Isocyanato-1-propene
Synonym
Isocyanic acid, allyl ester
Synonym
1-Propene, 3-isocyanato-
Synonym
Identifiers:
SMILES:
C=CCN=C=O
InChI:
InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5082 | RDKit |
| molecular_mass | 83.09 g/mol | Legacy Database |
| cas-boiling-point | 87-89 °C None | Legacy Database |
| cas-canonical-smile | O=C=NCC=C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HXBPYFMVGFDZFT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Allyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.18549999999999 | RDKit |