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Benzo[H]Quinoline
CAS: 230-27-3 | C13H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
230-27-3
Molecular Formula:
C13H9N
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Benzo[H]Quinoline
Benzo[h]quinoline
4-Azaphenanthrene
7,8-Benzoquinoline
α-Naphthoquinoline
α-Benzoquinoline
7,8-Benzo[h]quinoline
NSC 16033
Identifiers:
SMILES:
c1ccc2c(c1)ccc1cccnc12
InChI:
InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H
Key Properties
Boiling Point
339 °C
CAS Common Chemistry
Melting Point
52 °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 | |
| Boiling Point | 339 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C2C=CC=3C=CC=CC3C12 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=WZJYKHNJTSNBHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Benzo[h]quinoline | 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 | 3.3880000000000017 | RDKit |
| Molar Refractivity | 59.249000000000024 | RDKit |
