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1,4-Naphthoquinone
CAS: 130-15-4 | C10H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130-15-4
Molecular Formula:
C10H6O2
Molecular Mass:
158.16 g/mol
Names and Synonyms:
1,4-Naphthoquinone
1,4-Naphthalenedione
1,4-Naphthoquinone
1,4-Dihydro-1,4-diketonaphthalene
α-Naphthoquinone
1,4-Naphthylquinone
p-Naphthoquinone
NSC 113960
NSC 9583
Quino Power NQ
Quino Power NQI
1,4-Dihydronaphthalene-1,4-dione
Identifiers:
SMILES:
O=C1C=CC(=O)c2ccccc21
InChI:
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
Key Properties
Melting Point
126 °C
CAS Common Chemistry
Density
1.42 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 | 158.16 g/mol | CAS Common Chemistry |
| 158.156 g/mol | RDKit | |
| 158.036779432 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 |
| Molar Refractivity | 44.243000000000016 | RDKit |
