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Acenaphthoquinone
CAS: 82-86-0 | C12H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-86-0
Molecular Formula:
C12H6O2
Molecular Mass:
182.18 g/mol
Names and Synonyms:
Acenaphthoquinone
1,2-Acenaphthylenedione
Acenaphthenequinone
1,2-Acenaphthenedione
1,2-Acenaphthenequinone
Acenaphthoquinone
Acenaphthenedione
Acenaphthylenequinone
Acenaphthylene-1,2-quinone
NSC 7656
Acenapthylen-1,2-dione
Acenaphthalen-1,2-dione
1,2-Dihydroacenaphthylene-1,2-dione
Identifiers:
SMILES:
O=C1C(=O)c2cccc3cccc1c23
InChI:
InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
Key Properties
Melting Point
261 °C
CAS Common Chemistry
Density
1.48 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 | 182.18 g/mol | CAS Common Chemistry |
| 182.178 g/mol | RDKit | |
| 182.036779432 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.48 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acenaphthoquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)C2=CC=CC3=CC=CC1=C32 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=AFPRJLBZLPBTPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261 °C | CAS Common Chemistry |
| Name | Acenaphthenequinone | CAS Common Chemistry |
| Acenaphthoquinone | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.2188 | RDKit |
| Molar Refractivity | 52.60900000000002 | RDKit |
