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2-(Quinolin-2-Yl)Ethanol
CAS: 1011-50-3 | C11H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1011-50-3
Molecular Formula:
C11H11NO
Molecular Mass:
173.22 g/mol
Names and Synonyms:
2-(Quinolin-2-Yl)Ethanol
2-Quinolineethanol
2-(2-Hydroxyethyl)quinoline
NSC 409400
2-(Quinolin-2-yl)ethanol
2-(Quinolin-2-yl)ethan-1-ol
Identifiers:
SMILES:
OCCc1ccc2ccccc2n1
InChI:
InChI=1S/C11H11NO/c13-8-7-10-6-5-9-3-1-2-4-11(9)12-10/h1-6,13H,7-8H2
Key Properties
Boiling Point
140-160 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
104 °C
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 | 173.22 g/mol | CAS Common Chemistry |
| 173.21499999999997 g/mol | RDKit | |
| 173.084063972 g/mol | RDKit | |
| Boiling Point | 140-160 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC1=NC=2C=CC=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO/c13-8-7-10-6-5-9-3-1-2-4-11(9)12-10/h1-6,13H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VPDAGUVEZGEHJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | 2-(Quinolin-2-yl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| LogP | 1.7695999999999998 | RDKit |
| Molar Refractivity | 52.53280000000003 | RDKit |
