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4-Hydroxybenzenepropanenitrile
CAS: 17362-17-3 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17362-17-3
Molecular Formula:
C9H9NO
Molecular Weight:
147.177 g/mol
Names and Synonyms:
4-Hydroxybenzenepropanenitrile
Benzenepropanenitrile, 4-hydroxy-
Hydrocinnamonitrile, p-hydroxy-
4-Hydroxybenzenepropanenitrile
p-(2-Cyanoethyl)phenol
3-(4-Hydroxyphenyl)propionitrile
4-(2-Cyanoethyl)phenol
4-Hydroxyhydrocinnamonitrile
3-(p-Hydroxyphenyl)propionitrile
β-(p-Hydroxyphenyl)propionitrile
β-(4-Hydroxyphenyl)propionitrile
NSC 163340
3-(4-Hydroxyphenyl)propanenitrile
Identifiers:
SMILES:
N#CCCc1ccc(O)cc1
InChI:
InChI=1S/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2
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 | 147.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8483799999999997 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-boiling-point | 157-163 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCC1=CC=C(O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KDMJGLYRWRHKJS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 58-59 °C None | Legacy Database |
| cas-name | 4-Hydroxybenzenepropanenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.040800000000026 | RDKit |
