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Molecule
Benzo[F]Quinoline
CAS: 85-02-9 · C13H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-02-9
- Molecular Formula
- C13H9N
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
85-02-9
SMILES
c1ccc2c(c1)ccc1ncccc12
InChI Key
HCAUQPZEWLULFJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H
Names and Synonyms
- Benzo[F]Quinoline Common Name
- Benzo[f]quinoline Synonym
- 1-Azaphenanthrene Synonym
- β-Naphthoquinoline Synonym
- 5,6-Benzoquinoline Synonym
- 5,6-Benzo[f]quinoline Synonym
- NSC 9850 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 | |
| Boiling Point | 352 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CC=2C1=CC=C3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=HCAUQPZEWLULFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | Benzo[f]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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.388000000000001 | RDKit |
| 3.388 | RDKit | |
| Molar Refractivity | 59.249000000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.073499288 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 = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9N.
