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2,7-Naphthalenediol
CAS: 582-17-2 | C10H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
582-17-2
Molecular Formula:
C10H8O2
Molecular Mass:
160.17 g/mol
Names and Synonyms:
2,7-Naphthalenediol
2,7-Naphthalenediol
2,7-Dihydroxynaphthalene
C.I. 76645
NSC 407541
2,7-Naphthohydroquinone
7-Hydroxy-2-naphthol
D 0594
Identifiers:
SMILES:
Oc1ccc2ccc(O)cc2c1
InChI:
InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H
Key Properties
Melting Point
193 °C
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 | 160.17 g/mol | CAS Common Chemistry |
| 160.172 g/mol | RDKit | |
| 160.052429496 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 |
| Molar Refractivity | 47.27760000000003 | RDKit |
