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2-Chlorocyclohexanone
CAS: 822-87-7 | C6H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
822-87-7
Molecular Formula:
C6H9ClO
Molecular Mass:
132.59 g/mol
Names and Synonyms:
2-Chlorocyclohexanone
Cyclohexanone, 2-chloro-
Cyclohexanone, 2-chloro-, (±)-
2-Chlorocyclohexanone
α-Chlorocyclohexanone
2-Chlorocyclohexan-1-one
(±)-2-Chloro-1-cyclohexanone
(±)-2-Chlorocyclohexanone
NSC 12439
Identifiers:
SMILES:
O=C1CCCCC1Cl
InChI:
InChI=1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
Key Properties
Boiling Point
120-130 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
23 °C
CAS Common Chemistry
Density
1.16 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 | 132.59 g/mol | CAS Common Chemistry |
| 132.034192588 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.161 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120-130 °C @ Press: 25 Torr | 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 | RDKit |
