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Molecule
Ethyl Carbazate
CAS: 4114-31-2 · C3H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4114-31-2
- Molecular Formula
- C3H8N2O2
- Molecular Mass
- 104.11 g/mol
Identifiers
CAS Registry Number
4114-31-2
SMILES
CCOC(O)=NN
InChI Key
VYSYZMNJHYOXGN-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2O2/c1-2-7-3(6)5-4/h2,4H2,1H3,(H,5,6)
Names and Synonyms
- Ethyl Carbazate Common Name
- Hydrazinecarboxylic acid, ethyl ester Synonym
- Carbethoxyhydrazine Synonym
- Monocarbethoxyhydrazine Synonym
- N-(Carbethoxy)hydrazine Synonym
- 1-(Ethoxycarbonyl)hydrazine Synonym
- Ethyl hydrazinocarboxylate Synonym
- Ethyl hydrazinoformate Synonym
- NSC 2277 Synonym
- NSC 52663 Synonym
- Carbazic acid, ethyl ester Synonym
- 1-Carbethoxyhydrazine Synonym
- Ethyl carbazate Synonym
- Ethyl carbazinate Synonym
- Ethyl hydrazinecarboxylate Synonym
- N-(Ethoxycarbonyl)hydrazine Synonym
- (Ethoxycarbonyl)hydrazine Synonym
- Ethoxycarbonyl hydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.11 g/mol | CAS Common Chemistry |
| 104.10900000000001 g/mol | RDKit | |
| 104.109 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)NN | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O2/c1-2-7-3(6)5-4/h2,4H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=VYSYZMNJHYOXGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | Ethyl carbazate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | -0.1893999999999999 | RDKit |
| -0.1894 | RDKit | |
| -0.18 | chempirical lib | |
| Molar Refractivity | 25.877199999999995 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 104.058577496 g/mol | RDKit |
| Boiling Point | 93 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
20
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 = 104.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8N2O2.
