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2-Chloro-1-(1-Piperidinyl)Ethanone
CAS: 1440-60-4 | C7H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1440-60-4
Molecular Formula:
C7H12ClNO
Molecular Mass:
161.63 g/mol
Names and Synonyms:
2-Chloro-1-(1-Piperidinyl)Ethanone
Ethanone, 2-chloro-1-(1-piperidinyl)-
Piperidine, 1-(chloroacetyl)-
2-Chloro-1-(1-piperidinyl)ethanone
1-(Chloroacetyl)piperidine
α-Chloroacetopiperidide
N-(Chloroacetyl)piperidine
Chloroacetic acid piperidine amide
NSC 8198
1-(2-Chloroacetyl)piperidine
2-Chloro-1-(piperidin-1-yl)ethanone
2-Chloro-1-(piperidin-1-yl)ethan-1-one
Identifiers:
SMILES:
O=C(CCl)N1CCCCC1
InChI:
InChI=1S/C7H12ClNO/c8-6-7(10)9-4-2-1-3-5-9/h1-6H2
Key Properties
Boiling Point
143.5-145.5 °C @ Press: 12.5 Torr
CAS Common Chemistry
Density
1.17 g/cm³
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 | 161.63 g/mol | CAS Common Chemistry |
| 161.63199999999998 g/mol | RDKit | |
| 161.060741684 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1703 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 143.5-145.5 °C @ Press: 12.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1CCCCC1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H12ClNO/c8-6-7(10)9-4-2-1-3-5-9/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSWLMOHUXYULKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1-(1-piperidinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.2377 | RDKit |
| Molar Refractivity | 41.15100000000001 | RDKit |
