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Molecule
1-Chloro-6-Iodohexane
CAS: 34683-73-3 · C6H12ClI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34683-73-3
- Molecular Formula
- C6H12ClI
- Molecular Mass
- 246.52 g/mol
Identifiers
CAS Registry Number
34683-73-3
SMILES
ClCCCCCCI
InChI Key
QTJHNJCILMMRIQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12ClI/c7-5-3-1-2-4-6-8/h1-6H2
Names and Synonyms
- 1-Chloro-6-Iodohexane Synonym
- Hexane, 1-chloro-6-iodo- Synonym
- 1-Chloro-6-iodohexane Synonym
- 1-Iodo-6-chlorohexane Synonym
- 6-Chloro-1-iodohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.52 g/mol | CAS Common Chemistry |
| 246.519 g/mol | RDKit | |
| 246.516 g/mol | chempirical lib | |
| Canonical SMILES | ClCCCCCCI | CAS Common Chemistry |
| InChI | InChI=1S/C6H12ClI/c7-5-3-1-2-4-6-8/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QTJHNJCILMMRIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-6-iodohexane | 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 | 3.220600000000002 | RDKit |
| 3.2206 | RDKit | |
| Molar Refractivity | 48.07500000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 245.967226064 g/mol | RDKit |
| Boiling Point | 73-74 °C @ 0.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 246.52 g/mol. Edit any field — others recompute live.
