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Molecule
6-Hydroxy-1,2,3,4-Tetrahydroquinoline
CAS: 3373-00-0 · C9H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3373-00-0
- Molecular Formula
- C9H11NO
- Molecular Mass
- 149.19 g/mol
Identifiers
CAS Registry Number
3373-00-0
SMILES
Oc1ccc2c(c1)CCCN2
InChI Key
CTJSPUFGQNVJJP-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h3-4,6,10-11H,1-2,5H2
Names and Synonyms
- 6-Hydroxy-1,2,3,4-Tetrahydroquinoline Synonym
- 6-Quinolinol, 1,2,3,4-tetrahydro- Synonym
- 1,2,3,4-Tetrahydro-6-quinolinol Synonym
- 6-Hydroxy-1,2,3,4-tetrahydroquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.19 g/mol | CAS Common Chemistry |
| 149.193 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C2NCCCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h3-4,6,10-11H,1-2,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CTJSPUFGQNVJJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | 6-Hydroxy-1,2,3,4-tetrahydroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.7502999999999997 | RDKit |
| 1.7503 | RDKit | |
| Molar Refractivity | 44.917500000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 149.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 149.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO.
