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Molecule
1-Bromo-6-Chlorohexane
CAS: 6294-17-3 · C6H12BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6294-17-3
- Molecular Formula
- C6H12BrCl
- Molecular Mass
- 199.52 g/mol
Identifiers
CAS Registry Number
6294-17-3
SMILES
ClCCCCCCBr
InChI Key
JTYUIAOHIYZBPB-UHFFFAOYSA-N
InChI
InChI=1S/C6H12BrCl/c7-5-3-1-2-4-6-8/h1-6H2
Names and Synonyms
- 1-Bromo-6-Chlorohexane Systematic Name
- Hexane, 1-bromo-6-chloro- Synonym
- 1-Bromo-6-chlorohexane Synonym
- 6-Chlorohexyl bromide Synonym
- 1-Chloro-6-bromohexane Synonym
- 6-Bromohexyl chloride Synonym
- NSC 9249 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.52 g/mol | CAS Common Chemistry |
| 199.519 g/mol | RDKit | |
| 199.516 g/mol | chempirical lib | |
| 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 |
| 3.1805 | RDKit | |
| Molar Refractivity | 42.98200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 197.981090164 g/mol | RDKit |
| Boiling Point | 109-110 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
External Resources
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MW = 199.52 g/mol. Edit any field — others recompute live.
