Back to Search
Methyl Isocyanoacetate
CAS: 39687-95-1 | C4H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39687-95-1
Molecular Formula:
C4H5NO2
Molecular Weight:
99.08899999999998 g/mol
Names and Synonyms:
Methyl Isocyanoacetate
Acetic acid, 2-isocyano-, methyl ester
Acetic acid, isocyano-, methyl ester
Methyl isocyanoacetate
Methyl α-isocyanoacetate
Methyl 2-isocyanoacetate
Identifiers:
SMILES:
[C-]#[N+]CC(=O)OC
InChI:
InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.08899999999998 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 | 2 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 | 30.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.07869000000000004 | RDKit |
| molecular_mass | 99.09 g/mol | Legacy Database |
| cas-canonical-smile | [C-]#[N+]CC(=O)OC None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CRXFROMHHBMNAB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl isocyanoacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.484999999999992 | RDKit |
