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Molecule
2-Isocyanatoethyl Acrylate
CAS: 13641-96-8 · C6H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13641-96-8
- Molecular Formula
- C6H7NO3
- Molecular Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
13641-96-8
SMILES
C=CC(=O)OCCN=C=O
InChI Key
DPNXHTDWGGVXID-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2
Names and Synonyms
- 2-Isocyanatoethyl Acrylate Systematic Name
- 2-Propenoic acid, 2-isocyanatoethyl ester Synonym
- Acrylic acid, ester with 2-hydroxyethyl isocyanate Synonym
- Acrylic acid, 2-isocyanatoethyl ester Synonym
- Isocyanic acid 2-hydroxyethyl ester acrylate (ester) Synonym
- 2-Isocyanatoethyl acrylate Synonym
- Karenz AOI Synonym
- 2-Acryloyloxyethyl isocyanate Synonym
- Karenz AOI-VM Synonym
- β-Acryloxyethyl isocyanate Synonym
- AOI-VM Synonym
- 2-Isocyanatoethyl prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 141.126 g/mol | RDKit | |
| 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 |
| 0.0514 | RDKit | |
| Molar Refractivity | 34.144499999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 141.042593084 g/mol | RDKit |
| Boiling Point | 80-82 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 141.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO3.
