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Molecule
3-Acetoxypyridine
CAS: 17747-43-2 · C7H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17747-43-2
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
17747-43-2
SMILES
CC(=O)Oc1cccnc1
InChI Key
QZDWODWEESGPLC-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-5H,1H3
Names and Synonyms
- 3-Acetoxypyridine Synonym
- 3-Pyridinol, 3-acetate Synonym
- 3-Pyridinol, acetate (ester) Synonym
- 3-Pyridinol, acetate Synonym
- 3-Acetoxypyridine Synonym
- NSC 273047 Synonym
- 3-Pyridyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| 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 |
| 38.66 Ų | chempirical lib | |
| LogP | 1.0069 | RDKit |
| Molar Refractivity | 35.54600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 137.047678464 g/mol | RDKit |
| Boiling Point | 92 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
