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(±)-2,3-Dichloro-1-Propanol
CAS: 616-23-9 | C3H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-23-9
Molecular Formula:
C3H6Cl2O
Molecular Weight:
128.986 g/mol
Names and Synonyms:
(±)-2,3-Dichloro-1-Propanol
1-Propanol, 2,3-dichloro-
2,3-Dichloro-1-propanol
Glycerol α,β-dichlorohydrin
α,β-Dichlorohydrin
β-Dichlorohydrin
Glycerol 1,2-dichlorohydrin
2,3-Dichloropropyl alcohol
β,γ-Dichlorohydrin
(±)-2,3-Dichloro-1-propanol
(RS)-2,3-Dichloro-1-propanol
2,3-Dichlorohydrin
1,2-Dichlorohydrin
Identifiers:
SMILES:
OCC(Cl)CCl
InChI:
InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.986 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.979570172 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8249 | RDKit |
| molecular_mass | 128.99 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database |
| cas-boiling-point | 183-185 °C None | Legacy Database |
| cas-canonical-smile | ClCC(Cl)CO None | Legacy Database |
| cas-density | 1.3607 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZXCYIJGIGSDJQQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (±)-2,3-Dichloro-1-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.446799999999993 | RDKit |
