Back to Search
Phenanthridine
CAS: 229-87-8 | C13H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
229-87-8
Molecular Formula:
C13H9N
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Phenanthridine
Phenanthridine
Benzo[c]quinoline
3,4-Benzoquinoline
9-Azaphenanthrene
3,4-Benzoisoquinoline
5-Azaphenanthrene
NSC 338473
NSC 73482
NSC 93336
Identifiers:
SMILES:
c1ccc2c(c1)cnc1ccccc12
InChI:
InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H
Key Properties
Boiling Point
349 °C
CAS Common Chemistry
Melting Point
107.4 °C
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 | 179.22 g/mol | CAS Common Chemistry |
| 179.22199999999998 g/mol | RDKit | |
| 179.073499288 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenanthridine | CAS Common Chemistry |
| Boiling Point | 349 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC2=CC=CC=C2C3=CC=CC=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=RDOWQLZANAYVLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.4 °C | CAS Common Chemistry |
| Name | Phenanthridine | 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 |
| LogP | 3.388000000000001 | RDKit |
| Molar Refractivity | 59.249000000000024 | RDKit |
