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Molecule
Glycolonitrile
CAS: 107-16-4 · C2H3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-16-4
- Molecular Formula
- C2H3NO
- Molecular Mass
- 57.05 g/mol
Identifiers
CAS Registry Number
107-16-4
SMILES
N#CCO
InChI Key
LTYRAPJYLUPLCI-UHFFFAOYSA-N
InChI
InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2
Names and Synonyms
- Glycolonitrile Common Name
- Acetonitrile, 2-hydroxy- Synonym
- Glycolonitrile Synonym
- Acetonitrile, hydroxy- Synonym
- 2-Hydroxyacetonitrile Synonym
- Glycolic nitrile Synonym
- Glyconitrile Synonym
- Formaldehyde, cyanohydrin Synonym
- Hydroxyacetonitrile Synonym
- Cyanomethanol Synonym
- Hydroxymethylnitrile Synonym
- Hydroxymethyl cyanide Synonym
- Cyanomethyl alcohol Synonym
- NSC 1790 Synonym
- Formalcyanohydrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 57.05 g/mol | CAS Common Chemistry |
| 57.052 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.10 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glycolonitrile | CAS Common Chemistry |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCO | CAS Common Chemistry |
| InChI | InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-72 °C | CAS Common Chemistry |
| Name | Hydroxyacetonitrile | CAS Common Chemistry |
| Glycolonitrile | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | -0.49772 | RDKit |
| -0.4977 | RDKit | |
| Molar Refractivity | 12.6988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 57.021463716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 57.05 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
