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Molecule
Bis(Chloromethyl) Ether
CAS: 542-88-1 · C2H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-88-1
- Molecular Formula
- C2H4Cl2O
- Molecular Mass
- 114.96 g/mol
Identifiers
CAS Registry Number
542-88-1
SMILES
ClCOCCl
InChI Key
HRQGCQVOJVTVLU-UHFFFAOYSA-N
InChI
InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2
Names and Synonyms
- Bis(Chloromethyl) Ether Common Name
- Methane, 1,1′-oxybis[1-chloro- Synonym
- Ether, bis(chloromethyl) Synonym
- Methane, oxybis[chloro- Synonym
- 1,1′-Oxybis[1-chloromethane] Synonym
- Bis(chloromethyl) ether Synonym
- Chloromethyl ether Synonym
- sym-Dichloromethyl ether Synonym
- Dichlorodimethyl ether Synonym
- α,α′-Dichlorodimethyl ether Synonym
- Monochloromethyl ether Synonym
- Oxybis[chloromethane] Synonym
- BCME Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.96 g/mol | CAS Common Chemistry |
| 114.959 g/mol | RDKit | |
| 114.953 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.323 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis(chloromethyl)_ether | CAS Common Chemistry |
| Boiling Point | 106 °C | CAS Common Chemistry |
| Canonical SMILES | ClCOCCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HRQGCQVOJVTVLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.5 °C | CAS Common Chemistry |
| Name | Chloromethyl ether | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.3956 | RDKit |
| Molar Refractivity | 22.52499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 113.963920108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 114.96 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4Cl2O.
