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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 Mass:
146.62 g/mol
Names and Synonyms:
Cyclohexanecarbonyl Chloride
Cyclohexanecarbonyl chloride
Cyclohexylcarbonyl chloride
(Chlorocarbonyl)cyclohexane
Hexahydrobenzoyl chloride
Cyclohexanecarboxylic acid chloride
Cyclohexanoyl chloride
NSC 85181
Cyclohexanoic acid chloride
Identifiers:
SMILES:
O=C(Cl)C1CCCCC1
InChI:
InChI=1S/C7H11ClO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2
Key Properties
Boiling Point
180 °C
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 | 146.62 g/mol | CAS Common Chemistry |
| 146.617 g/mol | RDKit | |
| 146.049842652 g/mol | RDKit | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11ClO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RVOJTCZRIKWHDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclohexanecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3321000000000005 | RDKit |
| Molar Refractivity | 37.435 | RDKit |
