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Molecule
2,7-Naphthalenediol
CAS: 582-17-2 · C10H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 582-17-2
- Molecular Formula
- C10H8O2
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
582-17-2
SMILES
Oc1ccc2ccc(O)cc2c1
InChI Key
DFQICHCWIIJABH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H
Names and Synonyms
- 2,7-Naphthalenediol Systematic Name
- 2,7-Naphthalenediol Synonym
- 2,7-Dihydroxynaphthalene Synonym
- C.I. 76645 Synonym
- NSC 407541 Synonym
- 2,7-Naphthohydroquinone Synonym
- 7-Hydroxy-2-naphthol Synonym
- D 0594 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 | OC=1C=CC2=CC=C(O)C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=DFQICHCWIIJABH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C | CAS Common Chemistry |
| Name | 2,7-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 | 2.2510000000000003 | RDKit |
| 2.251 | RDKit | |
| Molar Refractivity | 47.27760000000003 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.
