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Molecule
9-Phenylacridine
CAS: 602-56-2 · C19H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 602-56-2
- Molecular Formula
- C19H13N
- Molecular Mass
- 255.32 g/mol
Identifiers
CAS Registry Number
602-56-2
SMILES
c1ccc(-c2c3ccccc3nc3ccccc23)cc1
InChI Key
MTRFEWTWIPAXLG-UHFFFAOYSA-N
InChI
InChI=1S/C19H13N/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13H
Names and Synonyms
- 9-Phenylacridine Synonym
- Acridine, 9-phenyl- Synonym
- 9-Phenylacridine Synonym
- NSC 62730 Synonym
- 9PA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.32 g/mol | CAS Common Chemistry |
| Boiling Point | 404 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2C(C=3C=CC=CC3)=C4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C19H13N/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13H | CAS Common Chemistry |
| InChI Key | InChIKey=MTRFEWTWIPAXLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | 9-Phenylacridine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 5.055000000000003 | RDKit |
| 5.055 | RDKit | |
| Molar Refractivity | 84.68500000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.104799416 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 = 255.32 g/mol. Edit any field — others recompute live.
