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3-Hydroxypropionitrile
CAS: 109-78-4 | C3H5NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
109-78-4
Molecular Formula:
C3H5NO
Molecular Weight:
71.079 g/mol
Names and Synonyms:
3-Hydroxypropionitrile
Synonym
Propanenitrile, 3-hydroxy-
Synonym
Hydracrylonitrile
Synonym
3-Hydroxypropanenitrile
Synonym
2-Cyanoethanol
Synonym
Ethylene cyanohydrin
Synonym
Glycol cyanohydrin
Synonym
β-Hydroxypropionitrile
Synonym
3-Hydroxypropionitrile
Synonym
2-Cyanoethyl alcohol
Synonym
2-Hydroxycyanoethane
Synonym
β-Cyanoethanol
Synonym
2-Hydroxyethyl cyanide
Synonym
1-Cyano-2-hydroxyethane
Synonym
β-Hydroxyethyl cyanide
Synonym
NSC 2598
Synonym
Ethylene cyanhydrine
Synonym
Identifiers:
SMILES:
N#CCCO
InChI:
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Failed to fetch
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 71.08 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 221 °C None | Legacy Database |
| cas-canonical-smile | N#CCCO None | Legacy Database |
| cas-density | 1.0404 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WSGYTJNNHPZFKR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -46 °C None | Legacy Database |
| cas-name | 3-Hydroxypropionitrile None | Legacy Database |
| LogP | -0.10762 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 71.079 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 71.03711378 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.315800000000003 | RDKit |