Back to Search
3-Hydroxypropionitrile
CAS: 109-78-4 | C3H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-78-4
Molecular Formula:
C3H5NO
Molecular Mass:
71.08 g/mol
Names and Synonyms:
3-Hydroxypropionitrile
Propanenitrile, 3-hydroxy-
Hydracrylonitrile
3-Hydroxypropanenitrile
2-Cyanoethanol
Ethylene cyanohydrin
Glycol cyanohydrin
β-Hydroxypropionitrile
3-Hydroxypropionitrile
2-Cyanoethyl alcohol
2-Hydroxycyanoethane
β-Cyanoethanol
2-Hydroxyethyl cyanide
1-Cyano-2-hydroxyethane
β-Hydroxyethyl cyanide
NSC 2598
Ethylene cyanhydrine
Identifiers:
SMILES:
N#CCCO
InChI:
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
Key Properties
Boiling Point
221 °C
CAS Common Chemistry
Melting Point
-46 °C
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 71.08 g/mol | CAS Common Chemistry |
| 71.079 g/mol | RDKit | |
| 71.03711378 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0404 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WSGYTJNNHPZFKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -46 °C | CAS Common Chemistry |
| Name | 3-Hydroxypropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| LogP | -0.10762 | RDKit |
| Molar Refractivity | 17.315800000000003 | RDKit |
