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Molecule
1,4-Naphthoquinone
CAS: 130-15-4 · C10H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130-15-4
- Molecular Formula
- C10H6O2
- Molecular Mass
- 158.16 g/mol
Identifiers
CAS Registry Number
130-15-4
SMILES
O=C1C=CC(=O)c2ccccc21
InChI Key
FRASJONUBLZVQX-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
Names and Synonyms
- 1,4-Naphthoquinone Synonym
- 1,4-Naphthalenedione Synonym
- 1,4-Naphthoquinone Synonym
- 1,4-Dihydro-1,4-diketonaphthalene Synonym
- α-Naphthoquinone Synonym
- 1,4-Naphthylquinone Synonym
- p-Naphthoquinone Synonym
- NSC 113960 Synonym
- NSC 9583 Synonym
- Quino Power NQ Synonym
- Quino Power NQI Synonym
- 1,4-Dihydronaphthalene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.16 g/mol | CAS Common Chemistry |
| 158.156 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.422 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Naphthoquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=FRASJONUBLZVQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | 1,4-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 | 1.6218000000000001 | RDKit |
| 1.6218 | RDKit | |
| Molar Refractivity | 44.243000000000016 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 1.420 g/mL. Edit any field — others recompute live.
