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Bis(Chloroethyl) Ether
CAS: 111-44-4 | C4H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-44-4
Molecular Formula:
C4H8Cl2O
Molecular Mass:
143.01 g/mol
Names and Synonyms:
Bis(Chloroethyl) Ether
1-Chloro-2-(β-chloroethoxy)ethane
Ethane, 1,1′-oxybis[2-chloro-
Ether, bis(2-chloroethyl)
Ether, bis(chloroethyl)
1,1′-Oxybis[2-chloroethane]
Bis(β-chloroethyl) ether
Bis(2-chloroethyl) ether
Chlorex
DCEE
2,2′-Dichlorethyl ether
β,β′-Dichloroethyl ether
Di(β-Chloroethyl) ether
β,β′-Dichlorodiethyl ether
2,2′-Dichlorodiethyl ether
2,2′-Dichloroethyl ether
sym-Dichloroethyl ether
2-Chloroethyl ether
1,5-Dichloro-3-oxapentane
Diethylene glycol dichloride
Oxygen mustard
1-Chloro-2-(2-chloroethoxy)ethane
2-(2-Chloroethoxy)ethyl chloride
Di-2-chloroethyl ether
NSC 406647
BCEE
Identifiers:
SMILES:
ClCCOCCCl
InChI:
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
Key Properties
Boiling Point
178.5 °C
CAS Common Chemistry
Melting Point
-51.9 °C
CAS Common Chemistry
Density
1.22 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 | 143.01 g/mol | CAS Common Chemistry |
| 143.013 g/mol | RDKit | |
| 141.995220236 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.22 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(chloroethyl)_ether | CAS Common Chemistry |
| Boiling Point | 178.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCOCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNSMNVMLTJELDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51.9 °C | CAS Common Chemistry |
| Name | Bis(2-chloroethyl) ether | CAS Common Chemistry |
| Bis(chloroethyl) ether | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.4806 | RDKit |
| Molar Refractivity | 32.258999999999986 | RDKit |
