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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 Mass:
132.63 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 |
|---|
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 | 132.63 g/mol | CAS Common Chemistry |
| 132.63400000000001 g/mol | RDKit | |
| 132.070578096 g/mol | RDKit | |
| Canonical SMILES | ClC1CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13Cl/c8-7-5-3-1-2-4-6-7/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KMJSGLZXFNSANB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chlorocycloheptane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.9480000000000013 | RDKit |
| Molar Refractivity | 37.343 | RDKit |
