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2-Chloroethanol
CAS: 107-07-3 | C2H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-07-3
Molecular Formula:
C2H5ClO
Molecular Weight:
80.51400000000001 g/mol
Names and Synonyms:
2-Chloroethanol
Ethanol, 2-chloro-
2-Chloroethanol
β-Chloroethyl alcohol
2-Chloroethyl alcohol
Ethylene chlorhydrin
Ethylene chlorohydrin
Glycol monochlorohydrin
Ethylchlorohydrin
β-Chloroethanol
Chloroethanol
β-Hydroxyethyl chloride
2-Chloro-1-ethanol
2-Hydroxyethyl chloride
Ethene chlorohydrin
Glycol chlorohydrin
2-Chloro-1-hydroxyethane
1-Chloro-2-hydroxyethane
NSC 122289
Identifiers:
SMILES:
OCCCl
InChI:
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
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 | 80.51 g/mol | Legacy Database |
| density | 1.20 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Chloroethanol None | Legacy Database |
| cas-boiling-point | 128-130 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClCCO None | Legacy Database |
| cas-density | 1.197 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SZIFAVKTNFCBPC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -67.5 °C None | Legacy Database |
| cas-name | 2-Chloroethanol None | Legacy Database |
| wikipedia-name | 2-Chloroethanol None | Legacy Database |
| LogP | 0.21749999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 80.51400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 80.00289246 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.805799999999998 | RDKit |
