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Molecule
Pyridine, 4-Phenyl-, 1-Oxide
CAS: 1131-61-9 · C11H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1131-61-9
- Molecular Formula
- C11H9NO
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
1131-61-9
SMILES
[O-][n+]1ccc(-c2ccccc2)cc1
InChI Key
VZOPVKZLLGMDDG-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- Pyridine, 4-Phenyl-, 1-Oxide Systematic Name
- Pyridine, 4-phenyl-, 1-oxide Synonym
- 4-Phenylpyridine 1-oxide Synonym
- 4-Phenylpyridine N-oxide Synonym
- 4-Phenylpyridine oxide Synonym
- p-Phenylpyridine N-oxide Synonym
- NSC 187559 Synonym
- 1-Oxido-4-phenylpyridin-1-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.199 g/mol | RDKit | |
| Canonical SMILES | O=N=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=VZOPVKZLLGMDDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151-152 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Pyridine, 4-phenyl-, 1-oxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.939999999999998 Ų | RDKit |
| 26.94 Ų | RDKit | |
| LogP | 1.987 | RDKit |
| Molar Refractivity | 50.83800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.068413908 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
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MW = 171.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO.
