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Molecule
6-Quinolinemethanol
CAS: 100516-88-9 · C10H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100516-88-9
- Molecular Formula
- C10H9NO
- Molecular Mass
- 159.19 g/mol
Identifiers
CAS Registry Number
100516-88-9
SMILES
OCc1ccc2ncccc2c1
InChI Key
YQEJIIUSNDZIGO-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c12-7-8-3-4-10-9(6-8)2-1-5-11-10/h1-6,12H,7H2
Names and Synonyms
- 6-Quinolinemethanol Systematic Name
- 6-Quinolinemethanol Synonym
- 6-(Hydroxymethyl)quinoline Synonym
- Quinolin-6-ylcarbinol Synonym
- Quinolin-6-ylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.19 g/mol | CAS Common Chemistry |
| 159.188 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 |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.7270999999999999 | RDKit |
| 1.7271 | RDKit | |
| Molar Refractivity | 47.66580000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 159.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 159.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO.
