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Molecule
8-Acetoxyquinoline
CAS: 2598-29-0 · C11H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2598-29-0
- Molecular Formula
- C11H9NO2
- Molecular Mass
- 187.20 g/mol
Identifiers
CAS Registry Number
2598-29-0
SMILES
CC(=O)Oc1cccc2cccnc12
InChI Key
MZPCTRNDYNHZQE-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3
Names and Synonyms
- 8-Acetoxyquinoline Synonym
- 8-Quinolinol, 8-acetate Synonym
- 8-Quinolinol, acetate (ester) Synonym
- 8-Acetoxyquinoline Synonym
- O-Acetyl-8-hydroxyquinoline Synonym
- 8-Quinolyl acetate Synonym
- 8-Acetyloxyquinoline Synonym
- 8-Quinolinol acetate Synonym
- NSC 508813 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.20 g/mol | CAS Common Chemistry |
| 187.198 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=C2C=CC=NC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MZPCTRNDYNHZQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55.5-56.5 °C | CAS Common Chemistry |
| Name | 8-Acetoxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 2.1601 | RDKit |
| Molar Refractivity | 53.05200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 187.063328528 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 = 187.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO2.
