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Benzanthrone
CAS: 82-05-3 | C17H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-05-3
Molecular Formula:
C17H10O
Molecular Mass:
230.27 g/mol
Names and Synonyms:
Benzanthrone
7H-Benz[de]anthracen-7-one
Benzanthrenone
Benzanthrone
7-Oxobenz[de]anthracene
Naphthanthrone
Benzoanthrone
1,9-Benz-10-anthrone
NSC 5189
NSC 631641
7H-Benz[d,e]anthracene-7-one
Identifiers:
SMILES:
O=C1c2ccccc2-c2cccc3cccc1c23
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
Key Properties
Melting Point
170 °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 | 230.27 g/mol | CAS Common Chemistry |
| 230.266 g/mol | RDKit | |
| 230.07316494 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 |
| Molar Refractivity | 72.81650000000002 | RDKit |
