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2,3-Dichloropropionic Acid
CAS: 565-64-0 | C3H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
565-64-0
Molecular Formula:
C3H4Cl2O2
Molecular Weight:
142.969 g/mol
Names and Synonyms:
2,3-Dichloropropionic Acid
Propanoic acid, 2,3-dichloro-
Propionic acid, 2,3-dichloro-
2,3-Dichloropropanoic acid
2,3-Dichloropropionic acid
α,β-Dichloropropionic acid
NSC 60521
Identifiers:
SMILES:
O=C(O)C(Cl)CCl
InChI:
InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)
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 | 142.969 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.958834728 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9172 | RDKit |
| molecular_mass | 142.97 g/mol | Legacy Database |
| cas-boiling-point | 210 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(Cl)CCl None | Legacy Database |
| cas-inchi | InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=GKFWNPPZHDYVLI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50 °C None | Legacy Database |
| cas-name | 2,3-Dichloropropionic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.996799999999997 | RDKit |
