Back to Search
Cyclohexanecarbonyl Chloride
CAS: 2719-27-9 | C7H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2719-27-9
Molecular Formula:
C7H11ClO
Molecular Weight:
146.617 g/mol
Names and Synonyms:
Cyclohexanecarbonyl Chloride
Cyclohexanoic acid chloride
NSC 85181
Cyclohexanoyl chloride
Cyclohexanecarboxylic acid chloride
Hexahydrobenzoyl chloride
(Chlorocarbonyl)cyclohexane
Cyclohexylcarbonyl chloride
Cyclohexanecarbonyl chloride
Identifiers:
SMILES:
O=C(Cl)C1CCCCC1
InChI:
InChI=1S/C7H11ClO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.617 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.049842652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3321000000000005 | RDKit |
| molecular_mass | 146.62 g/mol | Legacy Database |
| cas-boiling-point | 180 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C1CCCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H11ClO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RVOJTCZRIKWHDX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Cyclohexanecarbonyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.435 | RDKit |
