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Molecule
2-Chlorocyclohexanone
CAS: 822-87-7 · C6H9ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 822-87-7
- Molecular Formula
- C6H9ClO
- Molecular Mass
- 132.59 g/mol
Identifiers
CAS Registry Number
822-87-7
SMILES
O=C1CCCCC1Cl
InChI Key
CCHNWURRBFGQCD-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
Names and Synonyms
- 2-Chlorocyclohexanone Synonym
- Cyclohexanone, 2-chloro- Synonym
- Cyclohexanone, 2-chloro-, (±)- Synonym
- 2-Chlorocyclohexanone Synonym
- α-Chlorocyclohexanone Synonym
- 2-Chlorocyclohexan-1-one Synonym
- (±)-2-Chloro-1-cyclohexanone Synonym
- (±)-2-Chlorocyclohexanone Synonym
- NSC 12439 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.59 g/mol | CAS Common Chemistry |
| 132.587 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.161 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCCCC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CCHNWURRBFGQCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23 °C | CAS Common Chemistry |
| Name | 2-Chlorocyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.7369 | RDKit |
| Molar Refractivity | 33.11599999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.034192588 g/mol | RDKit |
| Boiling Point | 120-130 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 132.59 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClO.
