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Molecule
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
Identifiers
CAS Registry Number
1440-60-4
SMILES
O=C(CCl)N1CCCCC1
InChI Key
NSWLMOHUXYULKL-UHFFFAOYSA-N
InChI
InChI=1S/C7H12ClNO/c8-6-7(10)9-4-2-1-3-5-9/h1-6H2
Names and Synonyms
- 2-Chloro-1-(1-Piperidinyl)Ethanone Systematic Name
- Ethanone, 2-chloro-1-(1-piperidinyl)- Synonym
- Piperidine, 1-(chloroacetyl)- Synonym
- 2-Chloro-1-(1-piperidinyl)ethanone Synonym
- 1-(Chloroacetyl)piperidine Synonym
- α-Chloroacetopiperidide Synonym
- N-(Chloroacetyl)piperidine Synonym
- Chloroacetic acid piperidine amide Synonym
- NSC 8198 Synonym
- 1-(2-Chloroacetyl)piperidine Synonym
- 2-Chloro-1-(piperidin-1-yl)ethanone Synonym
- 2-Chloro-1-(piperidin-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.63 g/mol | CAS Common Chemistry |
| 161.63199999999998 g/mol | RDKit | |
| 161.632 g/mol | RDKit | |
| 161.629 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.1703 g/cm3 @ 20 °C | 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.2377 | RDKit |
| Molar Refractivity | 41.15100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 161.060741684 g/mol | RDKit |
| Boiling Point | 143.5-145.5 °C @ 12.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 161.63 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12ClNO.
