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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 Weight:
143.013 g/mol
Names and Synonyms:
Bis(Chloroethyl) Ether
BCEE
NSC 406647
Di-2-chloroethyl ether
2-(2-Chloroethoxy)ethyl chloride
1-Chloro-2-(2-chloroethoxy)ethane
Oxygen mustard
Diethylene glycol dichloride
1,5-Dichloro-3-oxapentane
2-Chloroethyl ether
sym-Dichloroethyl ether
2,2′-Dichloroethyl ether
2,2′-Dichlorodiethyl ether
β,β′-Dichlorodiethyl ether
Di(β-Chloroethyl) ether
β,β′-Dichloroethyl ether
2,2′-Dichlorethyl ether
DCEE
Chlorex
Bis(2-chloroethyl) ether
Bis(β-chloroethyl) ether
1,1′-Oxybis[2-chloroethane]
Ether, bis(chloroethyl)
Ether, bis(2-chloroethyl)
Ethane, 1,1′-oxybis[2-chloro-
1-Chloro-2-(β-chloroethoxy)ethane
Identifiers:
SMILES:
ClCCOCCCl
InChI:
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.013 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.995220236 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4806 | RDKit |
| molecular_mass | 143.01 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Bis(chloroethyl)_ether None | Legacy Database |
| cas-boiling-point | 178.5 °C None | Legacy Database |
| cas-canonical-smile | ClCCOCCCl None | Legacy Database |
| cas-density | 1.22 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZNSMNVMLTJELDZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -51.9 °C None | Legacy Database |
| cas-name | Bis(2-chloroethyl) ether None | Legacy Database |
| wikipedia-name | Bis(chloroethyl) ether None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.258999999999986 | RDKit |
