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Molecule
Ethyl Diazoacetate
CAS: 623-73-4 · C4H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 623-73-4
- Molecular Formula
- C4H6N2O2
- Molecular Mass
- 114.10 g/mol
Identifiers
CAS Registry Number
623-73-4
SMILES
CCOC(=O)C=[N+]=[N-]
InChI Key
YVPJCJLMRRTDMQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3
Names and Synonyms
- Ethyl Diazoacetate Synonym
- Acetic acid, 2-diazo-, ethyl ester Synonym
- Acetic acid, diazo-, ethyl ester Synonym
- Diazoacetic acid ethyl ester Synonym
- Ethyl diazoacetate Synonym
- Ethoxycarbonyldiazomethane Synonym
- Ethyl 2-diazoacetate Synonym
- Diazoacetic ester Synonym
- DAAE Synonym
- Ethyl 2-diazoethanoate Synonym
- NSC 79147 Synonym
- 2-Diazo-1-ethoxyethanone Synonym
- Ethyl α-diazoacetate Synonym
- Ethanediazonium, 2-ethoxy-2-oxo-, inner salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_diazoacetate | CAS Common Chemistry |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | [N-]=[N+]=CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVPJCJLMRRTDMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22 °C | CAS Common Chemistry |
| Name | Ethyl diazoacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.7 Ų | RDKit |
| 62.45 Ų | chempirical lib | |
| LogP | -0.14990000000000014 | RDKit |
| -0.1499 | RDKit | |
| Molar Refractivity | 26.316399999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 114.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O2.
