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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 Weight:
99.089 g/mol
Names and Synonyms:
Ethyl Cyanoformate
Carbonocyanidic acid, ethyl ester
Formic acid, cyano-, ethyl ester
Ethyl cyanoformate
Ethoxycarbonyl cyanide
Cyanoformic acid ethyl ester
NSC 65347
Cyanocarbonyloxyethane
Ethyl carbonocyanidate
2-Ethoxy-2-oxoacetonitrile
Identifiers:
SMILES:
CCOC(=O)C#N
InChI:
InChI=1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 99.09 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 115.5 °C None | Legacy Database |
| cas-canonical-smile | N#CC(=O)OCC None | Legacy Database |
| cas-density | 1.0112 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO2/c1-2-7-4(6)3-5/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MSMGXWFHBSCQFB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl cyanoformate None | Legacy Database |
| LogP | 0.07308000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.089 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.24599999999999 | RDKit |
