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Cyclohexyl Chloride
CAS: 542-18-7 | C6H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-18-7
Molecular Formula:
C6H11Cl
Molecular Mass:
118.61 g/mol
Names and Synonyms:
Cyclohexyl Chloride
Cyclohexane, chloro-
Chlorocyclohexane
Cyclohexyl chloride
Monochlorocyclohexane
NSC 8434
Identifiers:
SMILES:
ClC1CCCCC1
InChI:
InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2
Key Properties
Boiling Point
142 °C
CAS Common Chemistry
Melting Point
-44.0 °C
CAS Common Chemistry
Density
1.00 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 | 118.61 g/mol | CAS Common Chemistry |
| 118.60700000000001 g/mol | RDKit | |
| 118.05492803199999 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.000 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexyl_chloride | CAS Common Chemistry |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UNFUYWDGSFDHCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.0 °C | CAS Common Chemistry |
| Name | Chlorocyclohexane | CAS Common Chemistry |
| Cyclohexyl chloride | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.557900000000001 | RDKit |
| Molar Refractivity | 32.725999999999985 | RDKit |
