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Molecule
9-Phenylanthracene
CAS: 602-55-1 · C20H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 602-55-1
- Molecular Formula
- C20H14
- Molecular Mass
- 254.33 g/mol
Identifiers
CAS Registry Number
602-55-1
SMILES
c1ccc(-c2c3ccccc3cc3ccccc23)cc1
InChI Key
LUBXLGUQZVKOFP-UHFFFAOYSA-N
InChI
InChI=1S/C20H14/c1-2-8-15(9-3-1)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20/h1-14H
Names and Synonyms
- 9-Phenylanthracene Synonym
- Anthracene, 9-phenyl- Synonym
- 9-Phenylanthracene Synonym
- NSC 90796 Synonym
- P 0138 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.332 g/mol | RDKit | |
| Boiling Point | 417 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=2C=3C=CC=CC3C=C4C=CC=CC42 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14/c1-2-8-15(9-3-1)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=LUBXLGUQZVKOFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 9-Phenylanthracene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.660000000000004 | RDKit |
| 5.66 | RDKit | |
| Molar Refractivity | 86.89000000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.109550448 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 = 254.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14.
