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Molecule
1,4-Dimethoxynaphthalene
CAS: 10075-62-4 · C12H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10075-62-4
- Molecular Formula
- C12H12O2
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
10075-62-4
SMILES
COc1ccc(OC)c2ccccc12
InChI Key
FWWRTYBQQDXLDD-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3
Names and Synonyms
- 1,4-Dimethoxynaphthalene Synonym
- Naphthalene, 1,4-dimethoxy- Synonym
- 1,4-Dimethoxynaphthalene Synonym
- NSC 221272 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.226 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(OC)C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FWWRTYBQQDXLDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | 1,4-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 | 57.052000000000035 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
