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Molecule
Acetic Acid, 2-Cyano-, Sodium Salt (1:1)
CAS: 1071-36-9 · C3H3NNaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1071-36-9
- Molecular Formula
- C3H3NNaO2
- Molecular Mass
- 108.05 g/mol
Identifiers
CAS Registry Number
1071-36-9
SMILES
N#CCC(=O)O.[Na]
InChI Key
NLBFDFIZQKPFKP-UHFFFAOYSA-N
InChI
InChI=1S/C3H3NO2.Na/c4-2-1-3(5)6;/h1H2,(H,5,6);
Names and Synonyms
- Acetic Acid, 2-Cyano-, Sodium Salt (1:1) Synonym
- Acetic acid, 2-cyano-, sodium salt (1:1) Synonym
- Acetic acid, cyano-, sodium salt Synonym
- Sodium cyanoacetate Synonym
- 2-Cyanoacetic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.05 g/mol | CAS Common Chemistry |
| 108.05199999999998 g/mol | RDKit | |
| 108.052 g/mol | RDKit | |
| 109.06 g/mol | chempirical lib | |
| Canonical SMILES | [Na].N#CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H3NO2.Na/c4-2-1-3(5)6;/h1H2,(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=NLBFDFIZQKPFKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-cyano-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.3961200000000001 | RDKit |
| -0.3961 | RDKit | |
| Molar Refractivity | 23.619799999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 108.006147616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 108.05 g/mol. Edit any field — others recompute live.
