Dichloroacetic Acid
A carboxylic acid, C2H2Cl2O2, 128.942 g/mol. Boiling point 194 °C, melting point 13.5 °C, as published.
Identifiers
- Molecular formula
- C₂H₂Cl₂O₂
- Molecular weight
- 128.942 g/mol
- Exact mass
- 127.943185 g/mol
- IUPAC name
- 2,2-dichloroacetic acid
- O=C(O)C(Cl)Cl
- InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
- JXTHNDFMNIQAHM-UHFFFAOYSA-N
Measured properties
- Boiling Point
- 381 °F at 760 mmHg (NTP, 1992)
- 194 °C
- Melting Point
- 49.5 °F (NTP, 1992)
- 13.5 °C
- Density
- 1.563 at 68 °F (NTP, 1992) - Denser than water; will sink
- 1.5634 g/cu cm at 20 °C
- Solubility
- greater than or equal to 100 mg/mL at 59 °F (NTP, 1992)
- 1000000 mg/L (at 20 °C)
- Vapor Pressure
- 1 mmHg at 111 °F ; 5 mmHg at 157.6 °F (NTP, 1992)
- 0.17 [mmHg]
- LogP
- 0.92
- log Kow = 0.92
- Flash Point
- greater than 235 °F (NTP, 1992)
- 113 °C (235 °F) - closed cup
- Refractive Index
- Index of refraction: 1.4658 at 20 °C/D
- Index of refraction: 1.4659 at 22 °C/D
Calculated properties
- Molecular weight
- 128.94 g/mol
- Exact mass
- 127.9431847 Da
- XLogP3
- 0.9
- Polar surface area
- 37.3 Ų
- Complexity
- 60
- H-bond donors
- 1
- H-bond acceptors
- 2
- logP
- 0.8747
- Topological polar surface area
- 37.3 Ų
- H-bond donors
- 1
- H-bond acceptors
- 1
- Rotatable bonds
- 1
- Molar refractivity
- 23.1298 cm³/mol
- Fraction sp³ carbons
- 0.5
- QED drug-likeness
- 0.533
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 6
- Total atoms, hydrogen included
- 8
- Rings
- 0
- Aromatic rings
- 0
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Carboxylic acid
Halide (C–X)
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is 2,2-dichloroacetic acid.
The sources also call it 2,2-Dichloroacetic acid, Dichloracetic acid, Acetic acid, dichloro-, Bichloracetic acid, Dichloroethanoic acid, Urner's liquid, Dichlorethanoic acid, Bichloroacetic Acid, DCA (acid), Kyselina dichloroctova, DTXSID2020428.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Dichloroacetic Acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
Where these values came from
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under D
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C2H2Cl2O2 in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Dichloroacetic Acid for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.