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3-Acetoxypyridine
CAS: 17747-43-2 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17747-43-2
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
3-Acetoxypyridine
3-Pyridinol, 3-acetate
3-Pyridinol, acetate (ester)
3-Pyridinol, acetate
3-Acetoxypyridine
NSC 273047
3-Pyridyl acetate
Identifiers:
SMILES:
CC(=O)Oc1cccnc1
InChI:
InChI=1S/C7H7NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-5H,1H3
Key Properties
Boiling Point
92 °C @ Press: 9 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Boiling Point | 92 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=NC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZDWODWEESGPLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Acetoxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 1.0069 | RDKit |
| Molar Refractivity | 35.54600000000001 | RDKit |
