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Molecule
2,7-Dimethylnaphthalene
CAS: 582-16-1 · C12H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 582-16-1
- Molecular Formula
- C12H12
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
582-16-1
SMILES
Cc1ccc2ccc(C)cc2c1
InChI Key
LRQYSMQNJLZKPS-UHFFFAOYSA-N
InChI
InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
Names and Synonyms
- 2,7-Dimethylnaphthalene Systematic Name
- Naphthalene, 2,7-dimethyl- Synonym
- 2,7-Dimethylnaphthalene Synonym
- NSC 36851 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.228 g/mol | RDKit | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=C2C=C(C=CC12)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRQYSMQNJLZKPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | 2,7-Dimethylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.456640000000002 | RDKit |
| 3.4566 | RDKit | |
| Molar Refractivity | 53.42200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 156.093900384 g/mol | RDKit |
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
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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 = 156.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12.
