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Molecule
Ethyl Cyanoformate
CAS: 623-49-4 · C4H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 623-49-4
- Molecular Formula
- C4H5NO2
- Molecular Mass
- 99.09 g/mol
Identifiers
CAS Registry Number
623-49-4
SMILES
CCOC(=O)C#N
InChI Key
MSMGXWFHBSCQFB-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3
Names and Synonyms
- Ethyl Cyanoformate Synonym
- Carbonocyanidic acid, ethyl ester Synonym
- Formic acid, cyano-, ethyl ester Synonym
- Ethyl cyanoformate Synonym
- Ethoxycarbonyl cyanide Synonym
- Cyanoformic acid ethyl ester Synonym
- NSC 65347 Synonym
- Cyanocarbonyloxyethane Synonym
- Ethyl carbonocyanidate Synonym
- 2-Ethoxy-2-oxoacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.089 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0112 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 115.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSMGXWFHBSCQFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl cyanoformate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 0.07308000000000003 | RDKit |
| 0.0731 | RDKit | |
| Molar Refractivity | 22.24599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 99.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 99.09 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO2.
