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Molecule
1,8-Dichlorooctane
CAS: 2162-99-4 · C8H16Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2162-99-4
- Molecular Formula
- C8H16Cl2
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
2162-99-4
SMILES
ClCCCCCCCCCl
InChI Key
WXYMNDFVLNUAIA-UHFFFAOYSA-N
InChI
InChI=1S/C8H16Cl2/c9-7-5-3-1-2-4-6-8-10/h1-8H2
Names and Synonyms
- 1,8-Dichlorooctane Synonym
- Octane, 1,8-dichloro- Synonym
- 1,8-Dichlorooctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.12199999999999 g/mol | RDKit | |
| 183.122 g/mol | RDKit | |
| 183.116 g/mol | chempirical lib | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H16Cl2/c9-7-5-3-1-2-4-6-8-10/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WXYMNDFVLNUAIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8-Dichlorooctane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8046000000000033 | RDKit |
| 3.8046 | RDKit | |
| Molar Refractivity | 49.14200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 182.062905872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 183.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16Cl2.
