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Bis(2-Chloroethoxy)Methane
CAS: 111-91-1 | C5H10Cl2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
111-91-1
Molecular Formula:
C5H10Cl2O2
Molecular Mass:
173.04 g/mol
Names and Synonyms:
Bis(2-Chloroethoxy)Methane
Ethane, 1,1′-[methylenebis(oxy)]bis[2-chloro-
Methane, bis(2-chloroethoxy)-
1,1′-[Methylenebis(oxy)]bis[2-chloroethane]
Bis(2-chloroethoxy)methane
Di-2-chloroethyl formal
Formaldehyde bis(β-chloroethyl) acetal
Bis(β-chloroethyl) formal
Bis(2-chloroethyl) formal
Formaldehyde bis(2-chloroethyl) acetal
Di(2-chloroethoxy)methane
1,7-Dichloro-3,5-dioxaheptane
NSC 5212
1-Chloro-2-(2-chloroethoxymethoxy)ethane
Identifiers:
SMILES:
ClCCOCOCCCl
InChI:
InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2
Key Properties
Boiling Point
218.1 °C
CAS Common Chemistry
Melting Point
-32 °C
CAS Common Chemistry
Density
1.23 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 | 173.04 g/mol | CAS Common Chemistry |
| 173.039 g/mol | RDKit | |
| 172.00578492 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2339 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 218.1 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCOCOCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLXGURFLBLRZRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -32 °C | CAS Common Chemistry |
| Name | Bis(2-chloroethoxy)methane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.4547 | RDKit |
| Molar Refractivity | 38.211000000000006 | RDKit |
