Back to Search
Molecule
Piperidine, 4-Chloro-1-Methyl-, Hydrochloride (1:1)
CAS: 5382-23-0 · C6H13Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5382-23-0
- Molecular Formula
- C6H13Cl2N
- Molecular Mass
- 170.08 g/mol
Identifiers
CAS Registry Number
5382-23-0
SMILES
CN1CCC(Cl)CC1.Cl
InChI Key
QDOJNWFOCOWAPO-UHFFFAOYSA-N
InChI
InChI=1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H
Names and Synonyms
- Piperidine, 4-Chloro-1-Methyl-, Hydrochloride (1:1) Synonym
- Piperidine, 4-chloro-1-methyl-, hydrochloride (1:1) Synonym
- Piperidine, 4-chloro-1-methyl-, hydrochloride Synonym
- N-Methyl-4-chloropiperidine hydrochloride Synonym
- 4-Chloro-N-methylpiperidine hydrochloride Synonym
- 4-Chloro-1-methylpiperidine hydrochloride Synonym
- 1-Methyl-4-chloropiperidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.08 g/mol | CAS Common Chemistry |
| 170.083 g/mol | RDKit | |
| 170.077 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QDOJNWFOCOWAPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C | CAS Common Chemistry |
| Name | Piperidine, 4-chloro-1-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.7412 | RDKit |
| Molar Refractivity | 43.620000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 169.042504776 g/mol | RDKit |
| Boiling Point | 47-48 °C @ 10 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 170.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Cl2N.
