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Molecule
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
Identifiers
CAS Registry Number
79-43-6
SMILES
O=C(O)C(Cl)Cl
InChI Key
JXTHNDFMNIQAHM-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
Names and Synonyms
- Dichloroacetic Acid Common Name
- Acetic acid, 2,2-dichloro- Synonym
- Acetic acid, dichloro- Synonym
- 2,2-Dichloroacetic acid Synonym
- Dichloracetic acid Synonym
- Dichlorethanoic acid Synonym
- Dichloroacetic acid Synonym
- DKhUK Synonym
- DCA Synonym
- Dichloroethanoic acid Synonym
- DCA (acid) Synonym
- NSC 2654 Synonym
- DCAA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.94 g/mol | CAS Common Chemistry |
| 128.942 g/mol | RDKit | |
| 128.936 g/mol | chempirical lib | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.563 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 127.943184664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 128.94 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H2Cl2O2.
