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Molecule
Pyridine, 4-(4-Chlorophenyl)-1,2,3,6-Tetrahydro-, Hydrochloride (1:1)
CAS: 51304-61-1 · C11H13Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51304-61-1
- Molecular Formula
- C11H13Cl2N
- Molecular Mass
- 230.14 g/mol
Identifiers
CAS Registry Number
51304-61-1
SMILES
Cl.Clc1ccc(C2=CCNCC2)cc1
InChI Key
NGDJUNABWNTULX-UHFFFAOYSA-N
InChI
InChI=1S/C11H12ClN.ClH/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-5,13H,6-8H2;1H
Names and Synonyms
- Pyridine, 4-(4-Chlorophenyl)-1,2,3,6-Tetrahydro-, Hydrochloride (1:1) Systematic Name
- Pyridine, 4-(4-chlorophenyl)-1,2,3,6-tetrahydro-, hydrochloride (1:1) Synonym
- Pyridine, 4-(4-chlorophenyl)-1,2,3,6-tetrahydro-, hydrochloride Synonym
- Pyridine, 4-(p-chlorophenyl)-1,2,3,6-tetrahydro-, hydrochloride Synonym
- 4-(4-Chlorophenyl)-1,2,5,6-tetrahydropyridine hydrochloride Synonym
- 4-(4-Chlorophenyl)-1,2,3,6-tetrahydropyridine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.14 g/mol | CAS Common Chemistry |
| 230.13799999999998 g/mol | RDKit | |
| 230.138 g/mol | RDKit | |
| 230.132 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC(=CC1)C2=CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12ClN.ClH/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-5,13H,6-8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NGDJUNABWNTULX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridine, 4-(4-chlorophenyl)-1,2,3,6-tetrahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.1385000000000014 | RDKit |
| 3.1385 | RDKit | |
| Molar Refractivity | 64.16370000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 229.042504776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 230.14 g/mol. Edit any field — others recompute live.
