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7-Hydroxy-1,2,3,4-Tetrahydroquinoline
CAS: 58196-33-1 | C9H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58196-33-1
Molecular Formula:
C9H11NO
Molecular Weight:
149.19299999999998 g/mol
Names and Synonyms:
7-Hydroxy-1,2,3,4-Tetrahydroquinoline
1,2,3,4-Tetrahydro-7-hydroxyquinoline
7-Hydroxy-1,2,3,4-tetrahydroquinoline
1,2,3,4-Tetrahydro-7-quinolinol
7-Quinolinol, 1,2,3,4-tetrahydro-
Identifiers:
SMILES:
Oc1ccc2c(c1)NCCC2
InChI:
InChI=1S/C9H11NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h3-4,6,10-11H,1-2,5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.19 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=C2C(=C1)NCCC2 None | Legacy Database |
| cas-inchi | InChI=1S/C9H11NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h3-4,6,10-11H,1-2,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HJJRGZMJZDSMDB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 70-80 °C None | Legacy Database |
| cas-name | 7-Hydroxy-1,2,3,4-tetrahydroquinoline None | Legacy Database |
| LogP | 1.7502999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.19299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.26 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.917500000000025 | RDKit |
