Back to Search
Molecule
1,6-Dichlorohexane
CAS: 2163-00-0 · C6H12Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2163-00-0
- Molecular Formula
- C6H12Cl2
- Molecular Mass
- 155.07 g/mol
Identifiers
CAS Registry Number
2163-00-0
SMILES
ClCCCCCCCl
InChI Key
OVISMSJCKCDOPU-UHFFFAOYSA-N
InChI
InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2
Names and Synonyms
- 1,6-Dichlorohexane Synonym
- Hexane, 1,6-dichloro- Synonym
- 1,6-Dichlorohexane Synonym
- NSC 60700 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.07 g/mol | CAS Common Chemistry |
| 155.068 g/mol | RDKit | |
| 155.062 g/mol | chempirical lib | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0677 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Cl2/c7-5-3-1-2-4-6-8/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OVISMSJCKCDOPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,6-Dichlorohexane | 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 | 3.0244000000000018 | RDKit |
| 3.0244 | RDKit | |
| Molar Refractivity | 39.908000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 154.031605744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 155.07 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
