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Dichloromethyl Methyl Ether
CAS: 4885-02-3 | C2H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4885-02-3
Molecular Formula:
C2H4Cl2O
Molecular Weight:
114.959 g/mol
Names and Synonyms:
Dichloromethyl Methyl Ether
Methane, dichloromethoxy-
Ether, dichloromethyl methyl
Dichloromethoxymethane
Dichloromethyl methyl ether
1,1-Dichlorodimethyl ether
1,1-Dichloromethyl methyl ether
α,α-Dichloromethyl methyl ether
Methoxydichloromethane
Methyl α,α-dichloromethyl ether
Chloromyl
NSC 91480
Identifiers:
SMILES:
COC(Cl)Cl
InChI:
InChI=1S/C2H4Cl2O/c1-5-2(3)4/h2H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.96 g/mol | Legacy Database |
| density | 1.43 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dichloromethyl_methyl_ether None | Legacy Database |
| cas-boiling-point | 84-86.5 °C None | Legacy Database |
| cas-canonical-smile | ClC(Cl)OC None | Legacy Database |
| cas-density | 1.4299 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4Cl2O/c1-5-2(3)4/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GRTGGSXWHGKRSB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Dichloromethyl methyl ether None | Legacy Database |
| wikipedia-name | Dichloromethyl methyl ether None | Legacy Database |
| LogP | 1.394 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.959 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.963920108 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.502999999999993 | RDKit |
