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2-Isocyanatoethyl Acrylate
CAS: 13641-96-8 | C6H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13641-96-8
Molecular Formula:
C6H7NO3
Molecular Weight:
141.126 g/mol
Names and Synonyms:
2-Isocyanatoethyl Acrylate
2-Isocyanatoethyl prop-2-enoate
AOI-VM
β-Acryloxyethyl isocyanate
Karenz AOI-VM
2-Acryloyloxyethyl isocyanate
Karenz AOI
2-Isocyanatoethyl acrylate
Isocyanic acid 2-hydroxyethyl ester acrylate (ester)
Acrylic acid, 2-isocyanatoethyl ester
Acrylic acid, ester with 2-hydroxyethyl isocyanate
2-Propenoic acid, 2-isocyanatoethyl ester
Identifiers:
SMILES:
C=CC(=O)OCCN=C=O
InChI:
InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2
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 | 141.126 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.73 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.05139999999999989 | RDKit |
| molecular_mass | 141.13 g/mol | Legacy Database |
| cas-boiling-point | 80-82 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NCCOC(=O)C=C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DPNXHTDWGGVXID-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Isocyanatoethyl acrylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.144499999999994 | RDKit |
