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Molecule
Bis(Chloroethyl) Ether
CAS: 111-44-4 · C4H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-44-4
- Molecular Formula
- C4H8Cl2O
- Molecular Mass
- 143.01 g/mol
Identifiers
CAS Registry Number
111-44-4
SMILES
ClCCOCCCl
InChI Key
ZNSMNVMLTJELDZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2
Names and Synonyms
- Bis(Chloroethyl) Ether Common Name
- 1-Chloro-2-(β-chloroethoxy)ethane Synonym
- Ethane, 1,1′-oxybis[2-chloro- Synonym
- Ether, bis(2-chloroethyl) Synonym
- Ether, bis(chloroethyl) Synonym
- 1,1′-Oxybis[2-chloroethane] Synonym
- Bis(β-chloroethyl) ether Synonym
- Bis(2-chloroethyl) ether Synonym
- Chlorex Synonym
- DCEE Synonym
- 2,2′-Dichlorethyl ether Synonym
- β,β′-Dichloroethyl ether Synonym
- Di(β-Chloroethyl) ether Synonym
- β,β′-Dichlorodiethyl ether Synonym
- 2,2′-Dichlorodiethyl ether Synonym
- 2,2′-Dichloroethyl ether Synonym
- sym-Dichloroethyl ether Synonym
- 2-Chloroethyl ether Synonym
- 1,5-Dichloro-3-oxapentane Synonym
- Diethylene glycol dichloride Synonym
- Oxygen mustard Synonym
- 1-Chloro-2-(2-chloroethoxy)ethane Synonym
- 2-(2-Chloroethoxy)ethyl chloride Synonym
- Di-2-chloroethyl ether Synonym
- NSC 406647 Synonym
- BCEE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.01 g/mol | CAS Common Chemistry |
| 143.013 g/mol | RDKit | |
| 143.007 g/mol | chempirical lib | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.22 g/cm3 @ 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.995220236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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
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MW = 143.01 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8Cl2O.
