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Molecule
Quinoline
CAS: 91-22-5 · C9H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-22-5
- Molecular Formula
- C9H7N
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
91-22-5
SMILES
c1ccc2ncccc2c1
InChI Key
SMWDFEZZVXVKRB-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
Names and Synonyms
- Quinoline Synonym
- Quinoline Synonym
- 1-Azanaphthalene Synonym
- 1-Benzazine Synonym
- Benzo[b]pyridine Synonym
- Leucol Synonym
- Leukol Synonym
- Benzopyridine Synonym
- Quinolin Synonym
- B 500 Synonym
- Leucoline Synonym
- NSC 3396 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.16199999999998 g/mol | RDKit | |
| 129.162 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0900 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinoline | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14.78 °C | CAS Common Chemistry |
| Name | Quinoline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.2348 | RDKit |
| Molar Refractivity | 41.743000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.057849224 g/mol | RDKit |
| Boiling Point | 237.7 °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 = 129.16 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N.
