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9-Acetylanthracene
CAS: 784-04-3 | C16H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
784-04-3
Molecular Formula:
C16H12O
Molecular Mass:
220.27 g/mol
Names and Synonyms:
9-Acetylanthracene
Ethanone, 1-(9-anthracenyl)-
Ketone, 9-anthryl methyl
1-(9-Anthracenyl)ethanone
9-Acetylanthracene
9-Anthryl methyl ketone
NSC 1143
NSC 13246
Identifiers:
SMILES:
CC(=O)c1c2ccccc2cc2ccccc12
InChI:
InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3
Key Properties
Melting Point
78 °C
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 | 220.27 g/mol | CAS Common Chemistry |
| 220.271 g/mol | RDKit | |
| 220.088815004 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=2C=CC=CC2C=C3C=CC=CC31)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXXNVJDXUHMAHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 9-Acetylanthracene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.195600000000002 | RDKit |
| Molar Refractivity | 71.45850000000004 | RDKit |
