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B 500
CAS: 91-22-5 | C9H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-22-5
Molecular Formula:
C9H7N
Molecular Weight:
129.16199999999998 g/mol
Names and Synonyms:
B 500
Quinoline
Quinoline
1-Azanaphthalene
1-Benzazine
Benzo[b]pyridine
Leucol
Leukol
Benzopyridine
Quinolin
Leucoline
NSC 3396
Identifiers:
SMILES:
c1ccc2ncccc2c1
InChI:
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.16199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.057849224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2348 | RDKit |
| molecular_mass | 129.16 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Quinoline None | Legacy Database |
| cas-boiling-point | 237.7 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CC=C2C=CC=CC12 None | Legacy Database |
| cas-density | 1.0900 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H None | Legacy Database |
| cas-inchi-key | InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -14.78 °C None | Legacy Database |
| cas-name | Quinoline None | Legacy Database |
| wikipedia-name | Quinoline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.743000000000016 | RDKit |
