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6-Quinolinemethanol
CAS: 100516-88-9 | C10H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100516-88-9
Molecular Formula:
C10H9NO
Molecular Mass:
159.19 g/mol
Names and Synonyms:
6-Quinolinemethanol
6-Quinolinemethanol
6-(Hydroxymethyl)quinoline
Quinolin-6-ylcarbinol
Quinolin-6-ylmethanol
Identifiers:
SMILES:
OCc1ccc2ncccc2c1
InChI:
InChI=1S/C10H9NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-6,12H,7H2
Key Properties
Melting Point
79.5-80.5 °C @ Solvent: Benzene
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 | 159.19 g/mol | CAS Common Chemistry |
| 159.188 g/mol | RDKit | |
| 159.068413908 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC=C2N=CC=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-6,12H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YQEJIIUSNDZIGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.5-80.5 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 6-Quinolinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.7270999999999999 | RDKit |
| Molar Refractivity | 47.66580000000002 | RDKit |
