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Molecule
4-Phenoxypyridine
CAS: 4783-86-2 · C11H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4783-86-2
- Molecular Formula
- C11H9NO
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
4783-86-2
SMILES
c1ccc(Oc2ccncc2)cc1
InChI Key
OATKXQIGHQXTDO-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-9H
Names and Synonyms
- 4-Phenoxypyridine Synonym
- Pyridine, 4-phenoxy- Synonym
- 4-Phenoxypyridine Synonym
- NSC 68195 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 | N=1C=CC(OC=2C=CC=CC2)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=OATKXQIGHQXTDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5-46.5 °C | CAS Common Chemistry |
| Name | 4-Phenoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 2.873900000000001 | RDKit |
| 2.8739 | RDKit | |
| Molar Refractivity | 50.75300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.068413908 g/mol | RDKit |
| Boiling Point | 141-142 °C @ 14 Torr | CAS Common Chemistry |
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.
