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Dichloroacetic Acid
CAS: 79-43-6 | C2H2Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-43-6
Molecular Formula:
C2H2Cl2O2
Molecular Mass:
128.94 g/mol
Names and Synonyms:
Dichloroacetic Acid
Acetic acid, 2,2-dichloro-
Acetic acid, dichloro-
2,2-Dichloroacetic acid
Dichloracetic acid
Dichlorethanoic acid
Dichloroacetic acid
DKhUK
DCA
Dichloroethanoic acid
DCA (acid)
NSC 2654
DCAA
Identifiers:
SMILES:
O=C(O)C(Cl)Cl
InChI:
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
Key Properties
Boiling Point
193-194 °C
CAS Common Chemistry
Melting Point
13.5 °C
CAS Common Chemistry
Density
1.56 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.94 g/mol | CAS Common Chemistry |
| 128.942 g/mol | RDKit | |
| 127.943184664 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.563 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichloroacetic_acid | CAS Common Chemistry |
| Boiling Point | 193-194 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.5 °C | CAS Common Chemistry |
| Name | Dichloroacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8747 | RDKit |
| Molar Refractivity | 23.1298 | RDKit |
