Back to Search
Molecule
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
Identifiers
CAS Registry Number
109-78-4
SMILES
N#CCCO
InChI Key
WSGYTJNNHPZFKR-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 71.08 g/mol | CAS Common Chemistry |
| 71.079 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0404 g/cm3 @ 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 |
| 44.02 Ų | RDKit | |
| LogP | -0.10762 | RDKit |
| -0.1076 | RDKit | |
| Molar Refractivity | 17.315800000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 71.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 71.08 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5NO.
