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Molecule
3,6-Dimethylphenanthrene
CAS: 1576-67-6 · C16H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1576-67-6
- Molecular Formula
- C16H14
- Molecular Mass
- 206.29 g/mol
Identifiers
CAS Registry Number
1576-67-6
SMILES
Cc1ccc2ccc3ccc(C)cc3c2c1
InChI Key
OMIBPZBOAJFEJS-UHFFFAOYSA-N
InChI
InChI=1S/C16H14/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3-10H,1-2H3
Names and Synonyms
- 3,6-Dimethylphenanthrene Synonym
- Phenanthrene, 3,6-dimethyl- Synonym
- 3,6-Dimethylphenanthrene Synonym
- NSC 60070 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.29 g/mol | CAS Common Chemistry |
| 206.28799999999998 g/mol | RDKit | |
| 206.288 g/mol | RDKit | |
| Canonical SMILES | C1=CC2=CC=C(C=C2C3=CC(=CC=C13)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OMIBPZBOAJFEJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-146 °C | CAS Common Chemistry |
| Name | 3,6-Dimethylphenanthrene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.609840000000003 | RDKit |
| 4.6098 | RDKit | |
| Molar Refractivity | 70.92800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 206.109550448 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
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 = 206.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14.
