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1,2-Bis(2-Chloroethoxy)Ethane
CAS: 112-26-5 | C6H12Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-26-5
Molecular Formula:
C6H12Cl2O2
Molecular Mass:
187.07 g/mol
Names and Synonyms:
1,2-Bis(2-Chloroethoxy)Ethane
Ethane, 1,2-bis(2-chloroethoxy)-
1,2-Bis(2-chloroethoxy)ethane
2-(2-Chloroethoxy)ethyl 2′-chloroethyl ether
Triethylene glycol dichloride
Triglycol dichloride
1,2-Bis(chloroethoxy)ethane
Bis(2-chloroethoxy)ethane
Bis(chloroethoxy)ethane
1,8-Dichloro-3,6-dioxaoctane
Ethylene glycol bis(2-chloroethyl) ether
1-Chloro-2-[2-(2-chloroethoxy)ethoxy]ethane
Identifiers:
SMILES:
ClCCOCCOCCCl
InChI:
InChI=1S/C6H12Cl2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2
Key Properties
Boiling Point
241.3 °C
CAS Common Chemistry
Melting Point
-31.5 °C
CAS Common Chemistry
Density
1.20 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.07 g/mol | CAS Common Chemistry |
| 187.06599999999997 g/mol | RDKit | |
| 186.021434984 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.1974 g/cm3 @ Temp: 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 |
| Molar Refractivity | 43.07800000000002 | RDKit |
