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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 Mass:
85.06 g/mol
Names and Synonyms:
Cyanoacetic Acid
Acetic acid, 2-cyano-
Acetic acid, cyano-
2-Cyanoacetic acid
Cyanoacetic acid
Malonic mononitrile
Monocyanoacetic acid
Cyanoethanoic acid
NSC 5571
Identifiers:
SMILES:
N#CCC(=O)O
InChI:
InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)
Key Properties
Boiling Point
108 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
66 °C
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 | 85.06 g/mol | CAS Common Chemistry |
| 85.06199999999998 g/mol | RDKit | |
| 85.016378336 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanoacetic_acid | CAS Common Chemistry |
| Boiling Point | 108 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=MLIREBYILWEBDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | Cyanoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | -0.015320000000000056 | RDKit |
| Molar Refractivity | 17.8658 | RDKit |
