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Molecule
Tetrahydroquinoline
CAS: 635-46-1 · C9H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 635-46-1
- Molecular Formula
- C9H11N
- Molecular Mass
- 133.19 g/mol
Identifiers
CAS Registry Number
635-46-1
SMILES
c1ccc2c(c1)CCCN2
InChI Key
LBUJPTNKIBCYBY-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
Names and Synonyms
- Tetrahydroquinoline Common Name
- Quinoline, 1,2,3,4-tetrahydro- Synonym
- 1,2,3,4-Tetrahydroquinoline Synonym
- Kusol Synonym
- THQ Synonym
- NSC 15311 Synonym
- 1,2,3,4-Hydroquinoline Synonym
- 3,4-Dihydro-2H-quinoline Synonym
- 1,2,3,4-Tetrahydroquinline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.19 g/mol | CAS Common Chemistry |
| 133.194 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0599 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydroquinoline | CAS Common Chemistry |
| Boiling Point | 251 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LBUJPTNKIBCYBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydroquinoline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.0446999999999997 | RDKit |
| 2.0447 | RDKit | |
| Molar Refractivity | 43.25270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 133.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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Quick conversion
MW = 133.19 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N.
