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Molecule
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 Mass
- 142.97 g/mol
Identifiers
CAS Registry Number
565-64-0
SMILES
O=C(O)C(Cl)CCl
InChI Key
GKFWNPPZHDYVLI-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)
Names and Synonyms
- 2,3-Dichloropropionic Acid Synonym
- Propanoic acid, 2,3-dichloro- Synonym
- Propionic acid, 2,3-dichloro- Synonym
- 2,3-Dichloropropanoic acid Synonym
- 2,3-Dichloropropionic acid Synonym
- α,β-Dichloropropionic acid Synonym
- NSC 60521 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.97 g/mol | CAS Common Chemistry |
| 142.969 g/mol | RDKit | |
| 142.963 g/mol | chempirical lib | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GKFWNPPZHDYVLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 2,3-Dichloropropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.9172 | RDKit |
| Molar Refractivity | 27.996799999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 141.958834728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O2.
