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Molecule
2,7-Dimethoxynaphthalene
CAS: 3469-26-9 · C12H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3469-26-9
- Molecular Formula
- C12H12O2
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
3469-26-9
SMILES
COc1ccc2ccc(OC)cc2c1
InChI Key
PPKHAIRFQKFMLE-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h3-8H,1-2H3
Names and Synonyms
- 2,7-Dimethoxynaphthalene Synonym
- Naphthalene, 2,7-dimethoxy- Synonym
- 2,7-Dimethoxynaphthalene Synonym
- NSC 28991 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.22599999999997 g/mol | RDKit | |
| 188.226 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC2=CC=C(OC)C=C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PPKHAIRFQKFMLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,7-Dimethoxynaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.857000000000001 | RDKit |
| 2.857 | RDKit | |
| Molar Refractivity | 57.05200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 188.083729624 g/mol | RDKit |
| Boiling Point | 185-195 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 188.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O2.
