Back to Search
Molecule
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
Identifiers
CAS Registry Number
784-04-3
SMILES
CC(=O)c1c2ccccc2cc2ccccc12
InChI Key
NXXNVJDXUHMAHU-UHFFFAOYSA-N
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
Names and Synonyms
- 9-Acetylanthracene Systematic Name
- Ethanone, 1-(9-anthracenyl)- Synonym
- Ketone, 9-anthryl methyl Synonym
- 1-(9-Anthracenyl)ethanone Synonym
- 9-Acetylanthracene Synonym
- 9-Anthryl methyl ketone Synonym
- NSC 1143 Synonym
- NSC 13246 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.271 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 |
| 4.1956 | RDKit | |
| Molar Refractivity | 71.45850000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 220.088815004 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
Convert
Quick conversion
MW = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O.
