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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 Mass:
133.62 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
Key Properties
Boiling Point
160-162 °C @ Press: 733 Torr
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.62 g/mol | CAS Common Chemistry |
| 133.62199999999999 g/mol | RDKit | |
| 133.065827064 g/mol | RDKit | |
| Boiling Point | 160-162 °C @ Press: 733 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12ClN/c1-8-4-2-6(7)3-5-8/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYGXGCCFTPKWIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1-methylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 |
| LogP | 1.3194 | RDKit |
| Molar Refractivity | 36.372 | RDKit |
