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1,3-Dichloropropan-2-Ol
CAS: 96-23-1 | C3H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-23-1
Molecular Formula:
C3H6Cl2O
Molecular Weight:
128.986 g/mol
Names and Synonyms:
1,3-Dichloropropan-2-Ol
NSC 70982
Bis(chloromethyl)methanol
2-Chloro-1-(chloromethyl)ethanol
1,3-Dichlorohydrin
1,3-Dichloroisopropyl alcohol
Propylene dichlorohydrin
1,3-Dichloroisopropanol
α-Dichlorohydrin
Glycerol 1,3-dichlorohydrin
1,3-Dichloro-2-hydroxypropane
α,γ-Dichlorohydrin
sym-Glycerol dichlorohydrin
Glycerol α,γ-dichlorohydrin
sym-Dichloroisopropyl alcohol
1,3-Dichloro-2-propanol
2-Propanol, 1,3-dichloro-
Identifiers:
SMILES:
OC(CCl)CCl
InChI:
InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/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
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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 |
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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 | 128.99 g/mol | Legacy Database |
| density | 1.35 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3-Dichloropropan-2-ol None | Legacy Database |
| cas-boiling-point | 174.3 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClCC(O)CCl None | Legacy Database |
| cas-density | 1.3506 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DEWLEGDTCGBNGU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -4 °C None | Legacy Database |
| cas-name | 1,3-Dichloro-2-propanol None | Legacy Database |
| wikipedia-name | 1,3-Dichloropropan-2-ol None | Legacy Database |
| LogP | 0.8249 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.446799999999993 | RDKit |
