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Molecule
Benzanthrone
CAS: 82-05-3 · C17H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82-05-3
- Molecular Formula
- C17H10O
- Molecular Mass
- 230.27 g/mol
Identifiers
CAS Registry Number
82-05-3
SMILES
O=C1c2ccccc2-c2cccc3cccc1c23
InChI Key
HUKPVYBUJRAUAG-UHFFFAOYSA-N
InChI
InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H
Names and Synonyms
- Benzanthrone Synonym
- 7H-Benz[de]anthracen-7-one Synonym
- Benzanthrenone Synonym
- Benzanthrone Synonym
- 7-Oxobenz[de]anthracene Synonym
- Naphthanthrone Synonym
- Benzoanthrone Synonym
- 1,9-Benz-10-anthrone Synonym
- NSC 5189 Synonym
- NSC 631641 Synonym
- 7H-Benz[d,e]anthracene-7-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.27 g/mol | CAS Common Chemistry |
| 230.266 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzanthrone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C=3C=CC=C4C=CC=C1C43 | CAS Common Chemistry |
| InChI | InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=HUKPVYBUJRAUAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Benzanthrone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.051200000000002 | RDKit |
| 4.0512 | RDKit | |
| Molar Refractivity | 72.81650000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.07316494 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 = 230.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H10O.
