Back to Search
Molecule
2-[(2-Chloroethoxy)Ethoxy]Ethanol
CAS: 5197-62-6 · C6H13ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5197-62-6
- Molecular Formula
- C6H13ClO3
- Molecular Mass
- 168.62 g/mol
Identifiers
CAS Registry Number
5197-62-6
SMILES
OCCOCCOCCCl
InChI Key
KECMLGZOQMJIBM-UHFFFAOYSA-N
InChI
InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2
Names and Synonyms
- 2-[(2-Chloroethoxy)Ethoxy]Ethanol Systematic Name
- Ethanol, 2-[2-(2-chloroethoxy)ethoxy]- Synonym
- 2-[2-(2-Chloroethoxy)ethoxy]ethanol Synonym
- Triethylene glycol monochloride Synonym
- 8-Chloro-3,6-dioxa-1-octanol Synonym
- Diethylene glycol mono(2-chloroethyl) ether Synonym
- Triethylene glycol monochlorohydrin Synonym
- 8-Chloro-3,6-dioxaoctanol Synonym
- 2-[(2-Chloroethoxy)ethoxy]ethanol Synonym
- NSC 2636 Synonym
- 2-[2-(2-Hydroxyethoxy)ethoxy]ethyl chloride Synonym
- 2-(2-(2-Chloroethoxy)ethoxy)ethan-1-ol Synonym
- 2-(2-(2-Chlorethoxy)ethoxy)ethanol Synonym
- PEG 168 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.62 g/mol | CAS Common Chemistry |
| 168.617 g/mol | chempirical lib | |
| Canonical SMILES | ClCCOCCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KECMLGZOQMJIBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(2-Chloroethoxy)ethoxy]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 0.2506999999999999 | RDKit |
| 0.2507 | RDKit | |
| Molar Refractivity | 39.44380000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 168.055321956 g/mol | RDKit |
| Boiling Point | 113-114 °C @ 2 Torr | CAS Common Chemistry |
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 = 168.62 g/mol. Edit any field — others recompute live.
