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Molecule
2-(Chloroethoxy)Ethanol
CAS: 628-89-7 · C4H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-89-7
- Molecular Formula
- C4H9ClO2
- Molecular Mass
- 124.57 g/mol
Identifiers
CAS Registry Number
628-89-7
SMILES
OCCOCCCl
InChI Key
LECMBPWEOVZHKN-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClO2/c5-1-3-7-4-2-6/h6H,1-4H2
Names and Synonyms
- 2-(Chloroethoxy)Ethanol Synonym
- Ethanol, 2-(2-chloroethoxy)- Synonym
- 2-(2-Chloroethoxy)ethanol Synonym
- Diglycol chlorohydrin Synonym
- 5-Chloro-3-oxa-1-pentanol Synonym
- 2-Chloroethyl 2-hydroxyethyl ether Synonym
- Diethylene glycol monochlorohydrin Synonym
- 2-(2′-Chloroethoxy)ethanol Synonym
- 2-(2-Hydroxyethoxy)ethyl chloride Synonym
- 2-(Chloroethoxy)ethanol Synonym
- Ethylene glycol mono(2-chloroethyl) ether Synonym
- NSC 2648 Synonym
- 2-[(2-Chloroethyl)oxy]ethanol Synonym
- 2-(2-Chloroethoxy)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.57 g/mol | CAS Common Chemistry |
| 124.56700000000001 g/mol | RDKit | |
| 124.567 g/mol | RDKit | |
| 124.564 g/mol | chempirical lib | |
| Canonical SMILES | ClCCOCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO2/c5-1-3-7-4-2-6/h6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LECMBPWEOVZHKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloroethoxy)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.23409999999999997 | RDKit |
| 0.2341 | RDKit | |
| Molar Refractivity | 28.62479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 124.029107208 g/mol | RDKit |
| Boiling Point | 91-92 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 124.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9ClO2.
