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Methyl Cyanoformate
CAS: 17640-15-2 | C3H3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17640-15-2
Molecular Formula:
C3H3NO2
Molecular Weight:
85.06200000000001 g/mol
Names and Synonyms:
Methyl Cyanoformate
Synonym
Carbonocyanidic acid, methyl ester
Synonym
Formic acid, cyano-, methyl ester
Synonym
Methyl cyanoformate
Synonym
Methyl carbonocyanidate
Synonym
Mander's reagent
Synonym
Cyanoformic acid methyl ester
Synonym
[(Cyanocarbonyl)oxy]methane
Synonym
2-Methoxy-2-oxoacetonitrile
Synonym
Identifiers:
SMILES:
COC(=O)C#N
InChI:
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3
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 | 85.06 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_cyanoformate None | Legacy Database |
| cas-canonical-smile | N#CC(=O)OC None | Legacy Database |
| cas-boiling-point | 96-97 °C None | Legacy Database |
| cas-density | 1.0719 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OBWFJXLKRAFEDI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 185-186 °C None | Legacy Database |
| cas-name | Methyl cyanoformate None | Legacy Database |
| wikipedia-name | Methyl cyanoformate None | Legacy Database |
| LogP | -0.3170200000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 85.06200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 85.016378336 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 17.628999999999998 | RDKit |