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Glycolonitrile
CAS: 107-16-4 | C2H3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-16-4
Molecular Formula:
C2H3NO
Molecular Weight:
57.052 g/mol
Names and Synonyms:
Glycolonitrile
Common Name
Formalcyanohydrin
Synonym
NSC 1790
Synonym
Cyanomethyl alcohol
Synonym
Hydroxymethyl cyanide
Synonym
Hydroxymethylnitrile
Synonym
Cyanomethanol
Synonym
Hydroxyacetonitrile
Synonym
Formaldehyde, cyanohydrin
Synonym
Glyconitrile
Synonym
Glycolic nitrile
Synonym
2-Hydroxyacetonitrile
Synonym
Acetonitrile, hydroxy-
Synonym
Glycolonitrile
Synonym
Acetonitrile, 2-hydroxy-
Synonym
Identifiers:
SMILES:
N#CCO
InChI:
InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2
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 | 57.052 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 57.021463716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.49772 | RDKit |
| molecular_mass | 57.05 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Glycolonitrile None | Legacy Database |
| cas-boiling-point | 183 °C None | Legacy Database |
| cas-canonical-smile | N#CCO None | Legacy Database |
| cas-density | 1.10 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-72 °C None | Legacy Database |
| cas-name | Hydroxyacetonitrile None | Legacy Database |
| wikipedia-name | Glycolonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 12.6988 | RDKit |