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Benz[A]Anthracene-7,12-Dione
CAS: 2498-66-0 | C18H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2498-66-0
Molecular Formula:
C18H10O2
Molecular Mass:
258.28 g/mol
Names and Synonyms:
Benz[A]Anthracene-7,12-Dione
Benz[a]anthracene-7,12-dione
C.I. 59000
1,2-Benzanthraquinone
1,2-Benzoanthraquinone
Sirius Yellow G
Benzanthracene-7,12-dione
Benz[a]anthra-7,12-quinone
Benzanthraquinone
Benz[a]anthracene-7,12-quinone
1,2-Benzo-9,10-anthraquinone
NSC 7961
Benzo[a]anthracene-7,12-dione
Tetraphene-7,12-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c1ccc1ccccc21
InChI:
InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H
Key Properties
Boiling Point
135-155 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
169-171 °C
CAS Common Chemistry
Density
1.40 g/cm³
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 | 258.28 g/mol | CAS Common Chemistry |
| 258.276 g/mol | RDKit | |
| 258.06807956 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.398 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 135-155 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C=4C=CC=CC4C=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=LHMRXAIRPKSGDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-171 °C | CAS Common Chemistry |
| Name | Benz[a]anthracene-7,12-dione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.6152000000000015 | RDKit |
| Molar Refractivity | 77.25500000000004 | RDKit |
