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Chlorocycloheptane
CAS: 2453-46-5 | C7H13Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2453-46-5
Molecular Formula:
C7H13Cl
Molecular Weight:
132.63400000000001 g/mol
Names and Synonyms:
Chlorocycloheptane
Cycloheptane, chloro-
Chlorocycloheptane
Cycloheptyl chloride
NSC 75844
Identifiers:
SMILES:
ClC1CCCCCC1
InChI:
InChI=1S/C7H13Cl/c8-7-5-3-1-2-4-6-7/h7H,1-6H2
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 |
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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 | 132.63400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.070578096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.9480000000000013 | RDKit |
| molecular_mass | 132.63 g/mol | Legacy Database |
| cas-canonical-smile | ClC1CCCCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H13Cl/c8-7-5-3-1-2-4-6-7/h7H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KMJSGLZXFNSANB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Chlorocycloheptane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.343 | RDKit |
