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Molecule
Acridine
CAS: 260-94-6 · C13H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 260-94-6
- Molecular Formula
- C13H9N
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
260-94-6
SMILES
c1ccc2nc3ccccc3cc2c1
InChI Key
DZBUGLKDJFMEHC-UHFFFAOYSA-N
InChI
InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
Names and Synonyms
- Acridine Synonym
- Acridine Synonym
- 9-Azaanthracene Synonym
- 2,3-Benzoquinoline Synonym
- NSC 3408 Synonym
- 10-Azaanthracene Synonym
- Benzo[b]quinoline Synonym
- Dibenzo[b,e]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.22199999999998 g/mol | RDKit | |
| 179.222 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.005 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acridine | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2C=C3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=DZBUGLKDJFMEHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | Acridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.3880000000000017 | RDKit |
| 3.388 | RDKit | |
| Molar Refractivity | 59.24900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.073499288 g/mol | RDKit |
| Boiling Point | 345.5 °C @ 760 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 179.22 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9N.
