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Molecule
Cyanoacetic Acid
CAS: 372-09-8 · C3H3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 372-09-8
- Molecular Formula
- C3H3NO2
- Molecular Mass
- 85.06 g/mol
Identifiers
CAS Registry Number
372-09-8
SMILES
N#CCC(=O)O
InChI Key
MLIREBYILWEBDM-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)
Names and Synonyms
- Cyanoacetic Acid Common Name
- Acetic acid, 2-cyano- Synonym
- Acetic acid, cyano- Synonym
- 2-Cyanoacetic acid Synonym
- Cyanoacetic acid Synonym
- Malonic mononitrile Synonym
- Monocyanoacetic acid Synonym
- Cyanoethanoic acid Synonym
- NSC 5571 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.06 g/mol | CAS Common Chemistry |
| 85.06199999999998 g/mol | RDKit | |
| 85.062 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanoacetic_acid | 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 |
| -0.0153 | RDKit | |
| Molar Refractivity | 17.8658 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 85.016378336 g/mol | RDKit |
| Boiling Point | 108 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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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.
External Resources
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MW = 85.06 g/mol. Edit any field — others recompute live.
