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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 Mass:
141.13 g/mol
Names and Synonyms:
2-Isocyanatoethyl Acrylate
2-Propenoic acid, 2-isocyanatoethyl ester
Acrylic acid, ester with 2-hydroxyethyl isocyanate
Acrylic acid, 2-isocyanatoethyl ester
Isocyanic acid 2-hydroxyethyl ester acrylate (ester)
2-Isocyanatoethyl acrylate
Karenz AOI
2-Acryloyloxyethyl isocyanate
Karenz AOI-VM
β-Acryloxyethyl isocyanate
AOI-VM
2-Isocyanatoethyl prop-2-enoate
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
Key Properties
Boiling Point
80-82 °C @ Press: 10 Torr
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 | 141.13 g/mol | CAS Common Chemistry |
| 141.126 g/mol | RDKit | |
| 141.042593084 g/mol | RDKit | |
| Boiling Point | 80-82 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NCCOC(=O)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPNXHTDWGGVXID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isocyanatoethyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.73 Ų | RDKit |
| LogP | 0.05139999999999989 | RDKit |
| Molar Refractivity | 34.144499999999994 | RDKit |
