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4-Chloro-1-Methylpiperidine
CAS: 5570-77-4 | C6H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5570-77-4
Molecular Formula:
C6H12ClN
Molecular Weight:
133.62199999999999 g/mol
Names and Synonyms:
4-Chloro-1-Methylpiperidine
Piperidine, 4-chloro-1-methyl-
4-Chloro-1-methylpiperidine
4-Chloro-N-methylpiperidine
N-Methyl-4-chloropiperidine
1-Methyl-4-piperidyl chloride
1-Methyl-4-chloropiperidine
1-Methyl-4-piperidinyl chloride
Identifiers:
SMILES:
CN1CCC(Cl)CC1
InChI:
InChI=1S/C6H12ClN/c1-8-4-2-6(7)3-5-8/h6H,2-5H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.62199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.065827064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3194 | RDKit |
| molecular_mass | 133.62 g/mol | Legacy Database |
| cas-boiling-point | 160-162 °C @ Press: 733 Torr None | Legacy Database |
| cas-canonical-smile | ClC1CCN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H12ClN/c1-8-4-2-6(7)3-5-8/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MYGXGCCFTPKWIH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Chloro-1-methylpiperidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.372 | RDKit |
