Back to Search
Ethyl Isocyanatoacetate
CAS: 2949-22-6 | C5H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2949-22-6
Molecular Formula:
C5H7NO3
Molecular Mass:
129.11 g/mol
Names and Synonyms:
Ethyl Isocyanatoacetate
Acetic acid, 2-isocyanato-, ethyl ester
Acetic acid, isocyanato-, ethyl ester
Ethyl isocyanatoacetate
Isocyanatoacetic acid ethyl ester
Ethoxycarbonylmethyl isocyanate
Carbethoxymethyl isocyanate
NSC 56429
NSC 6276
Glycine ethyl ester isocyanate
Identifiers:
SMILES:
CCOC(=O)CN=C=O
InChI:
InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
Key Properties
Boiling Point
66-67 °C
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 | 129.11 g/mol | CAS Common Chemistry |
| 129.115 g/mol | RDKit | |
| 129.042593084 g/mol | RDKit | |
| Boiling Point | 66-67 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUVOZUPPHBRJJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl isocyanatoacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.73 Ų | RDKit |
| LogP | -0.11470000000000002 | RDKit |
| Molar Refractivity | 29.62149999999999 | RDKit |
