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Molecule
1,2,3,4-Tetrahydroisoquinoline Hydrochloride
CAS: 14099-81-1 · C9H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14099-81-1
- Molecular Formula
- C9H12ClN
- Molecular Mass
- 169.66 g/mol
Identifiers
CAS Registry Number
14099-81-1
SMILES
Cl.c1ccc2c(c1)CCNC2
InChI Key
MGFREDWKELGWML-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H
Names and Synonyms
- 1,2,3,4-Tetrahydroisoquinoline Hydrochloride Systematic Name
- Isoquinoline, 1,2,3,4-tetrahydro-, hydrochloride (1:1) Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-, hydrochloride Synonym
- 1,2,3,4-Tetrahydroisoquinoline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.66 g/mol | CAS Common Chemistry |
| 169.655 g/mol | RDKit | |
| 169.652 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)CNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MGFREDWKELGWML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydroisoquinoline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.7540999999999998 | RDKit |
| 1.7541 | RDKit | |
| Molar Refractivity | 49.100700000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 169.065827064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 169.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12ClN.
