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Molecule
4-Hydroxybenzenepropanenitrile
CAS: 17362-17-3 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17362-17-3
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
17362-17-3
SMILES
N#CCCc1ccc(O)cc1
InChI Key
KDMJGLYRWRHKJS-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2
Names and Synonyms
- 4-Hydroxybenzenepropanenitrile Synonym
- Benzenepropanenitrile, 4-hydroxy- Synonym
- Hydrocinnamonitrile, p-hydroxy- Synonym
- 4-Hydroxybenzenepropanenitrile Synonym
- p-(2-Cyanoethyl)phenol Synonym
- 3-(4-Hydroxyphenyl)propionitrile Synonym
- 4-(2-Cyanoethyl)phenol Synonym
- 4-Hydroxyhydrocinnamonitrile Synonym
- 3-(p-Hydroxyphenyl)propionitrile Synonym
- β-(p-Hydroxyphenyl)propionitrile Synonym
- β-(4-Hydroxyphenyl)propionitrile Synonym
- NSC 163340 Synonym
- 3-(4-Hydroxyphenyl)propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | N#CCCC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KDMJGLYRWRHKJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-59 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzenepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | 1.8483799999999997 | RDKit |
| 1.8484 | RDKit | |
| Molar Refractivity | 42.040800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
| Boiling Point | 157-163 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
