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Molecule
1,2-Bis(2-Chloroethoxy)Ethane
CAS: 112-26-5 · C6H12Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-26-5
- Molecular Formula
- C6H12Cl2O2
- Molecular Mass
- 187.07 g/mol
Identifiers
CAS Registry Number
112-26-5
SMILES
ClCCOCCOCCCl
InChI Key
AGYUOJIYYGGHKV-UHFFFAOYSA-N
InChI
InChI=1S/C6H12Cl2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2
Names and Synonyms
- 1,2-Bis(2-Chloroethoxy)Ethane Systematic Name
- Ethane, 1,2-bis(2-chloroethoxy)- Synonym
- 1,2-Bis(2-chloroethoxy)ethane Synonym
- 2-(2-Chloroethoxy)ethyl 2′-chloroethyl ether Synonym
- Triethylene glycol dichloride Synonym
- Triglycol dichloride Synonym
- 1,2-Bis(chloroethoxy)ethane Synonym
- Bis(2-chloroethoxy)ethane Synonym
- Bis(chloroethoxy)ethane Synonym
- 1,8-Dichloro-3,6-dioxaoctane Synonym
- Ethylene glycol bis(2-chloroethyl) ether Synonym
- 1-Chloro-2-[2-(2-chloroethoxy)ethoxy]ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.07 g/mol | CAS Common Chemistry |
| 187.06599999999997 g/mol | RDKit | |
| 187.066 g/mol | RDKit | |
| 187.06 g/mol | chempirical lib | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1974 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 241.3 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCOCCOCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Cl2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AGYUOJIYYGGHKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.5 °C | CAS Common Chemistry |
| Name | 1,2-Bis(2-chloroethoxy)ethane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.4971999999999999 | RDKit |
| 1.4972 | RDKit | |
| Molar Refractivity | 43.07800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 186.021434984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 187.07 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12Cl2O2.
