Back to Search
Cyanoacetic Acid
CAS: 372-09-8 | C3H3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
372-09-8
Molecular Formula:
C3H3NO2
Molecular Weight:
85.06199999999998 g/mol
Names and Synonyms:
Cyanoacetic Acid
Common Name
NSC 5571
Synonym
Cyanoethanoic acid
Synonym
Monocyanoacetic acid
Synonym
Malonic mononitrile
Synonym
Cyanoacetic acid
Synonym
2-Cyanoacetic acid
Synonym
Acetic acid, cyano-
Synonym
Acetic acid, 2-cyano-
Synonym
Identifiers:
SMILES:
N#CCC(=O)O
InChI:
InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)
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 | 85.06199999999998 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 | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 61.09 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.015320000000000056 | RDKit |
| molecular_mass | 85.06 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyanoacetic_acid None | Legacy Database |
| cas-boiling-point | 108 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=MLIREBYILWEBDM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 66 °C None | Legacy Database |
| cas-name | Cyanoacetic acid None | Legacy Database |
| wikipedia-name | Cyanoacetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.8658 | RDKit |