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Molecule
1,2-Naphthoquinone
CAS: 524-42-5 · C10H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 524-42-5
- Molecular Formula
- C10H6O2
- Molecular Mass
- 158.16 g/mol
Identifiers
CAS Registry Number
524-42-5
SMILES
O=C1C=Cc2ccccc2C1=O
InChI Key
KETQAJRQOHHATG-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
Names and Synonyms
- 1,2-Naphthoquinone Systematic Name
- 1,2-Naphthalenedione Synonym
- 1,2-Naphthoquinone Synonym
- β-Naphthoquinone Synonym
- o-Naphthoquinone Synonym
- NSC 9831 Synonym
- SID 8139964 Synonym
- 1,2-Dihydronaphthalene-1,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.16 g/mol | CAS Common Chemistry |
| 158.15599999999998 g/mol | RDKit | |
| 158.156 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.450 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Naphthoquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=KETQAJRQOHHATG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7-145 °C (decomp) | CAS Common Chemistry |
| Name | 1,2-Naphthoquinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.4652 | RDKit |
| Molar Refractivity | 44.81350000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 158.16 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
