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Molecule
Ethyl Isocyanatoacetate
CAS: 2949-22-6 · C5H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2949-22-6
- Molecular Formula
- C5H7NO3
- Molecular Mass
- 129.11 g/mol
Identifiers
CAS Registry Number
2949-22-6
SMILES
CCOC(=O)CN=C=O
InChI Key
DUVOZUPPHBRJJO-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
Names and Synonyms
- Ethyl Isocyanatoacetate Synonym
- Acetic acid, 2-isocyanato-, ethyl ester Synonym
- Acetic acid, isocyanato-, ethyl ester Synonym
- Ethyl isocyanatoacetate Synonym
- Isocyanatoacetic acid ethyl ester Synonym
- Ethoxycarbonylmethyl isocyanate Synonym
- Carbethoxymethyl isocyanate Synonym
- NSC 56429 Synonym
- NSC 6276 Synonym
- Glycine ethyl ester isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.11 g/mol | CAS Common Chemistry |
| 129.115 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 |
| -0.1147 | RDKit | |
| Molar Refractivity | 29.62149999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 129.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 129.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO3.
