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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 Mass:
99.09 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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.08899999999998 g/mol | RDKit | |
| 99.0320284 g/mol | RDKit | |
| Canonical SMILES | [C-]#[N+]CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRXFROMHHBMNAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl isocyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.66 Ų | RDKit |
| LogP | 0.07869000000000004 | RDKit |
| Molar Refractivity | 23.484999999999992 | RDKit |
