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1-Phenylnaphthalene
CAS: 605-02-7 | C16H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
605-02-7
Molecular Formula:
C16H12
Molecular Mass:
204.27 g/mol
Names and Synonyms:
1-Phenylnaphthalene
Naphthalene, 1-phenyl-
1-Phenylnaphthalene
NSC 5257
Identifiers:
SMILES:
c1ccc(-c2cccc3ccccc23)cc1
InChI:
InChI=1S/C16H12/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h1-12H
Key Properties
Boiling Point
334 °C
CAS Common Chemistry
Melting Point
45 °C
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.272 g/mol | RDKit | |
| 204.093900384 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.103 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 334 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=CC=C3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=IYDMICQAKLQHLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 1-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 |
| Molar Refractivity | 69.38400000000004 | RDKit |
