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1-Bromo-6-Chlorohexane
CAS: 6294-17-3 | C6H12BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6294-17-3
Molecular Formula:
C6H12BrCl
Molecular Mass:
199.52 g/mol
Names and Synonyms:
1-Bromo-6-Chlorohexane
Hexane, 1-bromo-6-chloro-
1-Bromo-6-chlorohexane
6-Chlorohexyl bromide
1-Chloro-6-bromohexane
6-Bromohexyl chloride
NSC 9249
Identifiers:
SMILES:
ClCCCCCCBr
InChI:
InChI=1S/C6H12BrCl/c7-5-3-1-2-4-6-8/h1-6H2
Key Properties
Boiling Point
109-110 °C @ Press: 2 Torr
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 | 199.52 g/mol | CAS Common Chemistry |
| 199.519 g/mol | RDKit | |
| 197.981090164 g/mol | RDKit | |
| Boiling Point | 109-110 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H12BrCl/c7-5-3-1-2-4-6-8/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JTYUIAOHIYZBPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-6-chlorohexane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.180500000000002 | RDKit |
| Molar Refractivity | 42.98200000000002 | RDKit |
