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Molecule
1-Acetyl-4-Piperidinecarbonyl Chloride
CAS: 59084-16-1 · C8H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59084-16-1
- Molecular Formula
- C8H12ClNO2
- Molecular Mass
- 189.64 g/mol
Identifiers
CAS Registry Number
59084-16-1
SMILES
CC(=O)N1CCC(C(=O)Cl)CC1
InChI Key
OHCPVLJEAHBMEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H12ClNO2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3
Names and Synonyms
- 1-Acetyl-4-Piperidinecarbonyl Chloride Synonym
- 4-Piperidinecarbonyl chloride, 1-acetyl- Synonym
- 1-Acetyl-4-piperidinecarbonyl chloride Synonym
- 1-Acetylisonipecotoyl chloride Synonym
- 1-Acetyl-4-piperidylcarbonyl chloride Synonym
- N-Acetylisonipecotoyl chloride Synonym
- 1-Acetylpiperidin-4-ylcarbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.64 g/mol | CAS Common Chemistry |
| 189.64199999999997 g/mol | RDKit | |
| 189.642 g/mol | RDKit | |
| 189.639 g/mol | chempirical lib | |
| 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 |
| 37.15 Ų | chempirical lib | |
| LogP | 1.0103 | RDKit |
| Molar Refractivity | 45.83800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 189.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 189.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12ClNO2.
