Dichloroacetic acid

Athanor · official

C₂H₂Cl₂O₂ · 128.94 g/mol

IUPAC name: 2,2-dichloroacetic acid

Also called DCA, bichloroacetic acid

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

DangerCauses severe skin burns and eye damage · Very toxic to aquatic life

Names and identifiers

IUPAC name: 2,2-dichloroacetic acid
Synonyms: DCA, bichloroacetic acid, 2,2-Dichloroacetic acid
+ 36 more
Dichloracetic acid, Acetic acid, dichloro-, Bichloracetic acid, Dichloroethanoic acid, Urner's liquid, Dichlorethanoic acid, Bichloroacetic Acid, DCA (acid), Kyselina dichloroctova, DTXSID2020428, NSC-2654, 9LSH52S3LQ, DTXCID20428, CHEBI:36386, Acid, Bichloroacetic, Acid, Dichloroacetic, Dichloroacetate, Sodium, RefChem:133033, Dichloroacetate, Potassium, 201-207-0, DICHLORO-ACETIC ACID, Acetic acid, 2,2-dichloro-, C2H2Cl2O2, NSC 2654, MFCD00004223, 2,2-Dichloroacetic Acid-2-13C, NCGC00091444-02, CAS-79-43-6, DKhUK, Dichloroacetic acid (IUPAC), SMR000059158, TF4, Kyselina dichloroctova [Czech], CCRIS 4016, HSDB 6894, EINECS 201-207-0
Molecular formula: C₂H₂Cl₂O₂
Empirical formula: CHClO
Molecular weight: 128.94 g/mol
Exact mass: 127.94318
CAS number: 79-43-6
PubChem CID: 6597
Canonical SMILES: C(C(=O)O)(Cl)Cl
Isomeric SMILES: C(C(=O)O)(Cl)Cl
InChI: InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKey: JXTHNDFMNIQAHM-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Colorless liquid[4]
5 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Dichloroacetic acid appears as a colorless crystalline solid melting at 49 °F. Corrosive to metals and tissue. [1] CAMEO Chemicals
– COLOURLESS LIQUID WITH PUNGENT ODOUR. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– A colorless crystalline solid. [3] Occupational Safety and Health Administration (OSHA)
–shown Colorless liquid [4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 449
– Colorless crystalline solid melting at 49 °C [4] Hazardous Substances Data Bank (HSDB)cites NOAA; CAMEO Chemicals. Database of Hazardous Materials. Dichloroacetic acid (79-43-6). Natl Ocean Atmos Admin, Off Resp Rest; NOAA Ocean Serv. Available from, as of July 24, 2018: https://cameochemicals.noaa.gov/
Melting point: 9.7 °C (49.5 °F, NTP 1992)[1]
3 values
2 of 3 sources agree on it (most common value).
Value As written Source
9.7 °Cshown 49.5 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
13.5 °C 13.5 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
10 °C 10 °C [5] PAC Chemical Database, U.S. Department of Energy
3 more values were reported but failed the checks (unreadable or out of range), so they are not shown.
Boiling point: 194 °C[2]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
194 °C 381 °F at 760 mmHg (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
194 °Cshown 194 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs)
194 °C 381 °F [3] Occupational Safety and Health Administration (OSHA)
194 °C 194 °C @760 [mm Hg] [5] PAC Chemical Database, U.S. Department of Energy
Density: 1.5634 @ 20°C[5]
4 values
4 of 4 sources agree on it (most common value).
Value As written Source
– 1.563 at 68 °F (NTP, 1992) - Denser than water [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– Relative density (water = 1): 1.56 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
– 1.563 [3] Occupational Safety and Health Administration (OSHA)
–shown 1.5634 @ 20°C [5] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Solubility in water: miscible[2]
2 values
From ILO-WHO International Chemical Safety Cards (ICSCs), the most authoritative source here.
Value As written Source
– greater than or equal to 100 mg/mL at 59 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown Solubility in water: miscible [2] ILO-WHO International Chemical Safety Cards (ICSCs)
log P: 0.92[2]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
– log Kow = 0.92 [4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 4
–shown 0.92 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
pKa: pKa = 1.26[4]
Vapor pressure: 1 [mmHg] @44 °C[5]
6 values
3 of 5 sources agree on it (most common value).
Value As written Source
1 mmHg 1 mmHg at 111 °F [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
5 mmHg 5 mmHg at 157.6 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.179 mmHg 0.179 mm Hg at 25 °C (extrapolated) [4] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
0.14 mmHg Vapor pressure, Pa at 20 °C: 19 [2] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHg 1 mmHg at 111 °F [3] Occupational Safety and Health Administration (OSHA)
1 mmHgshown 1 [mm Hg] @44 °C [5] PAC Chemical Database, U.S. Department of Energy
Flash point: 113 °C (235 °F) - closed cup[4]
3 values
Only one source reports it.
Value As written Source
> 113 °C greater than 235 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
113 °Cshown 113 °C (235 °F) - closed cup [4] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Safety Data Sheet for Dichloroacetic acid. Product Number: D54702, Version 4.15 (Revision Date 09/14/2017). Available from, as of June 4, 2018: https://www.sigmaaldrich.com/safety-center.html
> 113 °C >235 °F [3] Occupational Safety and Health Administration (OSHA)

Value	As written	Source
–	Dichloroacetic acid appears as a colorless crystalline solid melting at 49 °F. Corrosive to metals and tissue.	[1] CAMEO Chemicals
–	COLOURLESS LIQUID WITH PUNGENT ODOUR.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	A colorless crystalline solid.	[3] Occupational Safety and Health Administration (OSHA)
–shown	Colorless liquid	[4] Hazardous Substances Data Bank (HSDB)cites Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 449
–	Colorless crystalline solid melting at 49 °C	[4] Hazardous Substances Data Bank (HSDB)cites NOAA; CAMEO Chemicals. Database of Hazardous Materials. Dichloroacetic acid (79-43-6). Natl Ocean Atmos Admin, Off Resp Rest; NOAA Ocean Serv. Available from, as of July 24, 2018: https://cameochemicals.noaa.gov/

Value	As written	Source
9.7 °Cshown	49.5 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
13.5 °C	13.5 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
10 °C	10 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
194 °C	381 °F at 760 mmHg (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
194 °Cshown	194 °C	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
194 °C	381 °F	[3] Occupational Safety and Health Administration (OSHA)
194 °C	194 °C @760 [mm Hg]	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	1.563 at 68 °F (NTP, 1992) - Denser than water	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	Relative density (water = 1): 1.56	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
–	1.563	[3] Occupational Safety and Health Administration (OSHA)
–shown	1.5634 @ 20°C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	greater than or equal to 100 mg/mL at 59 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown	Solubility in water: miscible	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
–	log Kow = 0.92	[4] Hazardous Substances Data Bank (HSDB)cites Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 4
–shown	0.92	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Value	As written	Source
1 mmHg	1 mmHg at 111 °F	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
5 mmHg	5 mmHg at 157.6 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
0.179 mmHg	0.179 mm Hg at 25 °C (extrapolated)	[4] Hazardous Substances Data Bank (HSDB)cites Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
0.14 mmHg	Vapor pressure, Pa at 20 °C: 19	[2] ILO-WHO International Chemical Safety Cards (ICSCs)
1 mmHg	1 mmHg at 111 °F	[3] Occupational Safety and Health Administration (OSHA)
1 mmHgshown	1 [mm Hg] @44 °C	[5] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
> 113 °C	greater than 235 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
113 °Cshown	113 °C (235 °F) - closed cup	[4] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Safety Data Sheet for Dichloroacetic acid. Product Number: D54702, Version 4.15 (Revision Date 09/14/2017). Available from, as of June 4, 2018: https://www.sigmaaldrich.com/safety-center.html
> 113 °C	>235 °F	[3] Occupational Safety and Health Administration (OSHA)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 6
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.5
H-bond donors: 1
H-bond acceptors: 1 computed here · PubChem 2
Rotatable bonds: 1
TPSA (Å²): 37.3
Formal charge: 0
XLogP3: 0.9 PubChem
Complexity: 60 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C18.63%
H1.56%
Cl54.99%
O24.82%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 0.87 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.12 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.4 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 128.94
log P ≤ 5 (Crippen): 0.87
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Harmonized EU classification (CLP Annex VI). Source [6].

Corrosive
Environmental hazard

H314Causes severe skin burns and eye damage
H400Very toxic to aquatic life

Precautionary statements: P260, P264, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P391, P405, P501

View all classifications (3)

[6] Regulation (EC) No 1272/2008 of the European Parliament and of the Council · DangerH314, H400
[7] European Chemicals Agency (ECHA) · 538 reports · DangerH290, H311, H314, H318, H351, H360FD, H362, H373, H400
[4] Hazardous Substances Data Bank (HSDB) · DangerH311, H314, H318, H351, H400

Exposure limits

TLV: 0.5 ppm as TWA; (skin); A3 (confirmed animal carcinogen with unknown relevance to humans).[2]
TLV-TWA (Time Weighted Average): 0.5 ppm [2002][3]
MAK (Maximale Arbeitsplatz Konzentration): 1.1 mg/m[2]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]
General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[8]
Fresh air, rest. Half-upright position. Refer for medical attention.[2]
Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .[2]

Storage

Separated from metals, combustible substances, reducing agents, strong oxidants, strong bases and food and feedstuffs. Well closed. Ventilation along the floor.[2]
Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature 2-8 °C. Handle and store under inert gas.[4]
Store separately in a corrosive-resistant location. Prior to working with DCA you should be trained on its proper handling and storage. Store in tightly closed containers in a cool, well-ventilated area away from incompatible materials ... . Metal containers involving the transfer of this chemical should be grounded and bonded. Where possible, automatically pump liquid from drums or other storage containers to process containers. Drums must be equipped with self-closing valves, pressure vacuum bungs, and flame arresters.[4]
Precautions FOR "carcinogens": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... Expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... Should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... Should be contiguous to storage area. (chemical Carcinogens)[4]

Incompatibilities

Incompatible materials: Strong oxidizing agents, strong bases, strong reducing agents.[4]
(dichloroacetic acid is a) corrosive liquid.[4]
Will react with water or steam to produce toxic and corrosive fumes.[4]
DCA is a medium strong acid, incompatible with nonoxidizing mineral acids, organic acids, bases, acrylates, aldehydes, alcohols, alkylene oxides, ammonia, aliphatic, amines, alkanolamines, aromatic amines, amides, glycols, isocyanates, ketones. Attacks metals generating flammable hydrogen gas. Attacks some plastics, rubber and coatings.[4]

Safety data sheets on the supplier’s page: Angene Chemical, DC Chemicals, VladaChem.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
[4]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[5]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[6]Regulation (EC) No 1272/2008 of the European Parliament and of the Council · EU reuse policy, CC BY 4.0 · via PubChem · retrieved 2026-10-14
[7]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[8]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
[9]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[10]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[11]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[12]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[13]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.