Back to Search
Methyl Cyanoacetate
CAS: 105-34-0 | C4H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-34-0
Molecular Formula:
C4H5NO2
Molecular Mass:
99.09 g/mol
Names and Synonyms:
Methyl Cyanoacetate
Acetic acid, 2-cyano-, methyl ester
Acetic acid, cyano-, methyl ester
Methyl cyanoacetate
Methyl cyanoethanoate
Cyanoacetic acid methyl ester
Methyl 2-cyanoacetate
(Methoxycarbonyl)acetonitrile
Methyl α-cyanoacetate
2-Cyanoacetic acid methyl ester
NSC 3113
NSC 68507
Identifiers:
SMILES:
COC(=O)CC#N
InChI:
InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
Key Properties
Boiling Point
200.5 °C
CAS Common Chemistry
Melting Point
-22.5 °C
CAS Common Chemistry
Density
1.13 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 |
| 99.08900000000001 g/mol | RDKit | |
| 99.0320284 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1288 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 200.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANGDWNBGPBMQHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22.5 °C | CAS Common Chemistry |
| Name | Methyl cyanoacetate | 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 | 0.07307999999999992 | RDKit |
| Molar Refractivity | 22.24599999999999 | RDKit |
