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1-Acetyl-4-Piperidinecarbonyl Chloride
CAS: 59084-16-1 | C8H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59084-16-1
Molecular Formula:
C8H12ClNO2
Molecular Mass:
189.64 g/mol
Names and Synonyms:
1-Acetyl-4-Piperidinecarbonyl Chloride
4-Piperidinecarbonyl chloride, 1-acetyl-
1-Acetyl-4-piperidinecarbonyl chloride
1-Acetylisonipecotoyl chloride
1-Acetyl-4-piperidylcarbonyl chloride
N-Acetylisonipecotoyl chloride
1-Acetylpiperidin-4-ylcarbonyl chloride
Identifiers:
SMILES:
CC(=O)N1CCC(C(=O)Cl)CC1
InChI:
InChI=1S/C8H12ClNO2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3
Key Properties
Melting Point
130-138 °C
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 | 189.64 g/mol | CAS Common Chemistry |
| 189.64199999999997 g/mol | RDKit | |
| 189.055656304 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1CCN(C(=O)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12ClNO2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OHCPVLJEAHBMEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-138 °C | CAS Common Chemistry |
| Name | 1-Acetyl-4-piperidinecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 1.0103 | RDKit |
| Molar Refractivity | 45.83800000000003 | RDKit |
