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Molecule
1,4-Naphthalenediol
CAS: 571-60-8 · C10H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 571-60-8
- Molecular Formula
- C10H8O2
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
571-60-8
SMILES
Oc1ccc(O)c2ccccc12
InChI Key
PCILLCXFKWDRMK-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H
Names and Synonyms
- 1,4-Naphthalenediol Synonym
- 1,4-Naphthalenediol Synonym
- Naphthohydroquinone Synonym
- 1,4-Dihydroxynaphthalene Synonym
- Hydronaphthoquinone Synonym
- 1,4-Naphthohydroquinone Synonym
- α-Naphthoquinhydrone Synonym
- 1,4-Naphthoquinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.172 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=PCILLCXFKWDRMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,4-Naphthalenediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.2509999999999994 | RDKit |
| 2.251 | RDKit | |
| Molar Refractivity | 47.27760000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.052429496 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
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MW = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O2.
