Back to Search
Molecule
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
Identifiers
CAS Registry Number
82-86-0
SMILES
O=C1C(=O)c2cccc3cccc1c23
InChI Key
AFPRJLBZLPBTPZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
Names and Synonyms
- Acenaphthoquinone Synonym
- 1,2-Acenaphthylenedione Synonym
- Acenaphthenequinone Synonym
- 1,2-Acenaphthenedione Synonym
- 1,2-Acenaphthenequinone Synonym
- Acenaphthoquinone Synonym
- Acenaphthenedione Synonym
- Acenaphthylenequinone Synonym
- Acenaphthylene-1,2-quinone Synonym
- NSC 7656 Synonym
- Acenapthylen-1,2-dione Synonym
- Acenaphthalen-1,2-dione Synonym
- 1,2-Dihydroacenaphthylene-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.18 g/mol | CAS Common Chemistry |
| 182.178 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.036779432 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 = 182.18 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
