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Molecule
1,4-Dimethylnaphthalene
CAS: 571-58-4 · C12H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 571-58-4
- Molecular Formula
- C12H12
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
571-58-4
SMILES
Cc1ccc(C)c2ccccc12
InChI Key
APQSQLNWAIULLK-UHFFFAOYSA-N
InChI
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3
Names and Synonyms
- 1,4-Dimethylnaphthalene Synonym
- Naphthalene, 1,4-dimethyl- Synonym
- 1,4-Dimethylnaphthalene Synonym
- NSC 61779 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 | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0160 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Dimethylnaphthalene | CAS Common Chemistry |
| Boiling Point | 268 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2C(C1)=C(C=CC2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APQSQLNWAIULLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.6 °C | CAS Common Chemistry |
| Name | 1,4-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 | 53.422000000000025 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
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 = 156.23 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12.
