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Molecule
2-Chlorocyclopentanone
CAS: 694-28-0 · C5H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 694-28-0
- Molecular Formula
- C5H7ClO
- Molecular Mass
- 118.56 g/mol
Identifiers
CAS Registry Number
694-28-0
SMILES
O=C1CCCC1Cl
InChI Key
AXDZFGRFZOQVBV-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO/c6-4-2-1-3-5(4)7/h4H,1-3H2
Names and Synonyms
- 2-Chlorocyclopentanone Systematic Name
- Cyclopentanone, 2-chloro- Synonym
- Cyclopentanone, 2-chloro-, (±)- Synonym
- 2-Chlorocyclopentanone Synonym
- 2-Chloro-1-cyclopentanone Synonym
- α-Chlorocyclopentanone Synonym
- (±)-2-Chlorocyclopentanone Synonym
- NSC 60206 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.56 g/mol | CAS Common Chemistry |
| 118.563 g/mol | RDKit | |
| Density | 1.87 g/cm³ | CAS Common Chemistry |
| 1.870 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCCC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO/c6-4-2-1-3-5(4)7/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AXDZFGRFZOQVBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chlorocyclopentanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3468 | RDKit |
| Molar Refractivity | 28.49899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 118.018542524 g/mol | RDKit |
| Boiling Point | 80 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 118.56 g/mol; density = 1.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClO.
