Back to Search
Molecule
Bis(2-Chloroethoxy)Methane
CAS: 111-91-1 · C5H10Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-91-1
- Molecular Formula
- C5H10Cl2O2
- Molecular Mass
- 173.04 g/mol
Identifiers
CAS Registry Number
111-91-1
SMILES
ClCCOCOCCCl
InChI Key
NLXGURFLBLRZRO-UHFFFAOYSA-N
InChI
InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2
Names and Synonyms
- Bis(2-Chloroethoxy)Methane Common Name
- Ethane, 1,1′-[methylenebis(oxy)]bis[2-chloro- Synonym
- Methane, bis(2-chloroethoxy)- Synonym
- 1,1′-[Methylenebis(oxy)]bis[2-chloroethane] Synonym
- Bis(2-chloroethoxy)methane Synonym
- Di-2-chloroethyl formal Synonym
- Formaldehyde bis(β-chloroethyl) acetal Synonym
- Bis(β-chloroethyl) formal Synonym
- Bis(2-chloroethyl) formal Synonym
- Formaldehyde bis(2-chloroethyl) acetal Synonym
- Di(2-chloroethoxy)methane Synonym
- 1,7-Dichloro-3,5-dioxaheptane Synonym
- NSC 5212 Synonym
- 1-Chloro-2-(2-chloroethoxymethoxy)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -32 °C | CAS Common Chemistry |
| Molecular Mass | 173.04 g/mol | CAS Common Chemistry |
| 173.039 g/mol | RDKit | |
| 173.033 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2339 g/cm3 @ 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.00578492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 173.04 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
