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Molecule
4-Chloro-1-Methylpiperidine
CAS: 5570-77-4 · C6H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5570-77-4
- Molecular Formula
- C6H12ClN
- Molecular Mass
- 133.62 g/mol
Identifiers
CAS Registry Number
5570-77-4
SMILES
CN1CCC(Cl)CC1
InChI Key
MYGXGCCFTPKWIH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12ClN/c1-8-4-2-6(7)3-5-8/h6H,2-5H2,1H3
Names and Synonyms
- 4-Chloro-1-Methylpiperidine Synonym
- Piperidine, 4-chloro-1-methyl- Synonym
- 4-Chloro-1-methylpiperidine Synonym
- 4-Chloro-N-methylpiperidine Synonym
- N-Methyl-4-chloropiperidine Synonym
- 1-Methyl-4-piperidyl chloride Synonym
- 1-Methyl-4-chloropiperidine Synonym
- 1-Methyl-4-piperidinyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.62 g/mol | CAS Common Chemistry |
| 133.62199999999999 g/mol | RDKit | |
| 133.622 g/mol | RDKit | |
| 133.619 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 1.3194 | RDKit |
| Molar Refractivity | 36.372 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 133.065827064 g/mol | RDKit |
| Boiling Point | 160-162 °C @ 733 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 133.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12ClN.
