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6-Methoxy-1,2,3,4-Tetrahydroquinoline
CAS: 120-15-0 | C10H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-15-0
Molecular Formula:
C10H13NO
Molecular Mass:
163.22 g/mol
Names and Synonyms:
6-Methoxy-1,2,3,4-Tetrahydroquinoline
Quinoline, 1,2,3,4-tetrahydro-6-methoxy-
Thalline
1,2,3,4-Tetrahydro-6-methoxyquinoline
6-Methoxy-1,2,3,4-tetrahydroquinoline
Thallin
6-Methoxytetrahydroquinoline
NSC 49188
Identifiers:
SMILES:
COc1ccc2c(c1)CCCN2
InChI:
InChI=1S/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3
Key Properties
Boiling Point
284 °C
CAS Common Chemistry
Melting Point
42.5 °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 | 163.22 g/mol | CAS Common Chemistry |
| 163.21999999999997 g/mol | RDKit | |
| 163.099714036 g/mol | RDKit | |
| Boiling Point | 284 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C2NCCCC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h4-5,7,11H,2-3,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRXSZNDVFUDTIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.5 °C | CAS Common Chemistry |
| Name | 6-Methoxy-1,2,3,4-tetrahydroquinoline | 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 | 1 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| LogP | 2.0532999999999997 | RDKit |
| Molar Refractivity | 49.804700000000025 | RDKit |
