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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
Names and Synonyms:
Bis(Chloromethyl) Ether
Methane, 1,1′-oxybis[1-chloro-
Ether, bis(chloromethyl)
Methane, oxybis[chloro-
1,1′-Oxybis[1-chloromethane]
Bis(chloromethyl) ether
Chloromethyl ether
sym-Dichloromethyl ether
Dichlorodimethyl ether
α,α′-Dichlorodimethyl ether
Monochloromethyl ether
Oxybis[chloromethane]
BCME
Identifiers:
SMILES:
ClCOCCl
InChI:
InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2
Key Properties
Boiling Point
106 °C
CAS Common Chemistry
Melting Point
-41.5 °C
CAS Common Chemistry
Density
1.32 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 | 114.96 g/mol | CAS Common Chemistry |
| 114.959 g/mol | RDKit | |
| 113.963920108 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.323 g/cm3 @ Temp: 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 |
| Bis(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 | RDKit |
