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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 Mass:
99.09 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
Key Properties
Boiling Point
115.5 °C
CAS Common Chemistry
Density
1.01 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.089 g/mol | RDKit | |
| 99.0320284 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0112 g/cm3 @ Temp: 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 |
| Molar Refractivity | 22.24599999999999 | RDKit |
