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Molecule
5,6,7,8-Tetrahydroisoquinoline
CAS: 36556-06-6 · C9H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36556-06-6
- Molecular Formula
- C9H11N
- Molecular Mass
- 133.19 g/mol
Identifiers
CAS Registry Number
36556-06-6
SMILES
c1cc2c(cn1)CCCC2
InChI Key
HTMGQIXFZMZZKD-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
Names and Synonyms
- 5,6,7,8-Tetrahydroisoquinoline Systematic Name
- Isoquinoline, 5,6,7,8-tetrahydro- Synonym
- 5,6,7,8-Tetrahydroisoquinoline 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 | 1.03 g/cm³ | CAS Common Chemistry |
| 1.03025 g/cm3 @ 29.15 °C | CAS Common Chemistry | |
| Boiling Point | 218 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC2=C(C1)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HTMGQIXFZMZZKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146.5 °C | CAS Common Chemistry |
| Name | 5,6,7,8-Tetrahydroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.9604000000000001 | RDKit |
| 1.9604 | RDKit | |
| 1.89 | chempirical lib | |
| Molar Refractivity | 40.87900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 133.089149352 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.
External Resources
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MW = 133.19 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N.
