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Molecule
2-Phenylnaphthalene
CAS: 612-94-2 · C16H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 612-94-2
- Molecular Formula
- C16H12
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
612-94-2
SMILES
c1ccc(-c2ccc3ccccc3c2)cc1
InChI Key
TURIHPLQSRVWHU-UHFFFAOYSA-N
InChI
InChI=1S/C16H12/c1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16/h1-12H
Names and Synonyms
- 2-Phenylnaphthalene Systematic Name
- Naphthalene, 2-phenyl- Synonym
- 2-Phenylnaphthalene Synonym
- β-Phenylnaphthalene Synonym
- (β-Naphthyl)benzene Synonym
- NSC 407592 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.272 g/mol | RDKit | |
| Boiling Point | 345.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC=3C=CC=CC3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12/c1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=TURIHPLQSRVWHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103.5 °C | CAS Common Chemistry |
| Name | 2-Phenylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.506800000000003 | RDKit |
| 4.5068 | RDKit | |
| Molar Refractivity | 69.38400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.093900384 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
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 = 204.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12.
