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Molecule
Piperidine, 2-(2-Chloroethyl)-1-Methyl-, Hydrochloride (1:1)
CAS: 58878-37-8 · C8H17Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58878-37-8
- Molecular Formula
- C8H17Cl2N
- Molecular Mass
- 198.14 g/mol
Identifiers
CAS Registry Number
58878-37-8
SMILES
CN1CCCCC1CCCl.Cl
InChI Key
WVBKLELBSWJXAT-UHFFFAOYSA-N
InChI
InChI=1S/C8H16ClN.ClH/c1-10-7-3-2-4-8(10)5-6-9;/h8H,2-7H2,1H3;1H
Names and Synonyms
- Piperidine, 2-(2-Chloroethyl)-1-Methyl-, Hydrochloride (1:1) Systematic Name
- Piperidine, 2-(2-chloroethyl)-1-methyl-, hydrochloride (1:1) Synonym
- Piperidine, 2-(2-chloroethyl)-1-methyl-, hydrochloride Synonym
- 2-(2-Chloroethyl)-1-methylpiperidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.14 g/mol | CAS Common Chemistry |
| 198.137 g/mol | RDKit | |
| 198.131 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCC1N(C)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16ClN.ClH/c1-10-7-3-2-4-8(10)5-6-9;/h8H,2-7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WVBKLELBSWJXAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C | CAS Common Chemistry |
| Name | Piperidine, 2-(2-chloroethyl)-1-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.521400000000001 | RDKit |
| 2.5214 | RDKit | |
| Molar Refractivity | 52.85400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 197.07380490399999 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 = 198.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17Cl2N.
