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| CAS No.: | 79-43-6 |
|---|---|
| Name: | 2,2-Dichloroacetic acid |
| Article Data: | 133 |
| Molecular Structure: | |
|
|
|
| Formula: | C2H2Cl2O2 |
| Molecular Weight: | 128.943 |
| Synonyms: | Aceticacid, dichloro- (5CI,8CI,9CI);DCA (acid);DKhUK;Dichloroethanoic acid;2,2-Dichloroacetic acid; |
| EINECS: | 201-207-0 |
| Density: | 1.626 g/cm3 |
| Melting Point: | 9-11 °C(lit.) |
| Boiling Point: | 193.999 °C at 760 mmHg |
| Flash Point: | 75.552 °C |
| Solubility: | soluble in water |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 C, N
|
| Risk Codes: | 36/38-40-50-35-36/37/38 |
| Safety: | 26-45-61-36/37-36-16 |
| Transport Information: | UN 1764 8/PG 2 |
| PSA: | 37.30000 |
| LogP: | 0.87470 |
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| Conditions | Yield |
|---|---|
| With bis(tri-n-butyltin)oxide In benzene at 80℃; for 10h; other esters, other solvents, other temperatures and reaction times; | 100% |
| With bis(tri-n-butyltin)oxide In benzene at 80℃; for 10h; | 100% |
| With 2,2'-azobis(isobutyronitrile); bis(tri-n-butyltin)oxide In benzene at 80℃; for 1.5h; | 100 % Spectr. |
| Conditions | Yield |
|---|---|
| Stage #1: dichloromethane With 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex In tetrahydrofuran; toluene at -78℃; for 0.5h; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran; toluene at -78℃; for 3h; | 100% |
| Conditions | Yield |
|---|---|
| With iron(III) chloride; chlorine at 95℃; Reagent/catalyst; Concentration; Time; Microwave irradiation; | A 1.86% B 98.11% |
- 79-00-5
1,1,2-trichloroethane
A
- 79-43-6
dichloro-acetic acid
B
- 79-02-7
2,2-dichloroacetaldehyde
C
- 79-11-8
chloroacetic acid
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; iron(III) perchlorate In water at 25℃; pH=2.8; Product distribution; Further Variations:; Reagents; Oxidation; UV-irradiation; | A 5.2% B 4.4% C 16% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; iron(III) perchlorate In water at 25℃; pH=2.80; Product distribution; Further Variations:; Reagents; Oxidation; UV-irradiation; | 2.7% |
| With air; titanium(IV) oxide In water at 22℃; Kinetics; Further Variations:; Solvents; Reagents; Oxidation; Photolysis; |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In water at 25℃; pH=2.8; Product distribution; Further Variations:; Reagents; Oxidation; UV-irradiation; | A 0.18% B 0.11% |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite |
| Conditions | Yield |
|---|---|
| With water Hydrolysis; | |
| With acetic acid unter Abdestillieren des entstehenden Acetylchlorids, zuletzt unter Einleiten von HCl; | |
| With water In acetone at -50 - -20℃; Kinetics; |
| Conditions | Yield |
|---|---|
| With chlorine |
| Conditions | Yield |
|---|---|
| at 120℃; Bildung von Dichloressigester; |
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Chemistry
Molecular Structure of Dichloroacetic acid (CAS NO.79-43-6):
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IUPAC Name: Dichloroacetic acid
Empirical Formula: C2H2Cl2O2
Molecular Weight: 128.9421
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 37.3Å2
Index of Refraction: 1.48
Molar Refractivity: 22.536 cm3
Molar Volume: 79.321 cm3
Surface Tension: 47.089 dyne/cm
Density: 1.626 g/cm3
Flash Point: 75.552 °C
Enthalpy of Vaporization: 47.42 kJ/mol
Boiling Point: 193.999 °C at 760 mmHg
Vapour Pressure: 0.196 mmHg at 25°C
Melting point: 9-11 °C(lit.)
Storage temp: 0-6°C
Water Solubility: soluble
Sensitive: Hygroscopic
Merck: 14,3050
BRN: 1098596
Stability: Stable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. Reacts with water. Protect from moisture. Hygroscopic
Product Categories: Pharmaceutical Intermediates; Alpha Sort; D; DAlphabetic; DIA - DIC;Volatiles/ Semivolatiles; Chemical Synthesis; Organic Acids; Synthetic Reagents; 500 Series Drinking Water Methods; EPA; Method552; Pesticides&Metabolites; Essential Chemicals; Reagent Plus; Routine Reagents
Toxicity Data With Reference
| 1. | skn-rbt 10 mg/24H open MOD | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119. | ||
| 2. | skn-rbt 2 mg/24H SEV | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,570. | ||
| 3. | eye-rbt 50 µg open SEV | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119. | ||
| 4. | orl-mus TDLo:427 g/kg/61W-C:CAR | TXAPA9 Toxicology and Applied Pharmacology. 90 (1987),183. | ||
| 5. | orl-rat LD50:2820 mg/kg | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119. | ||
| 6. | skn-rbt LD50:510 mg/kg | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 4 (1951),119. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by skin contact and ingestion. It is corrosive to the skin, eyes, and mucous membranes. Questionable carcinogen with experimental tumorigenic data. Will react with water or steam to produce toxic and corrosive fumes. When heated to decomposition it emits toxic fumes of Cl−. See also CHLORIDES.
Safety information of Dichloroacetic acid (CAS NO.79-43-6):
Hazard Codes: 
Xi,
N,
C,
F
Risk Statements:40-50-35-36/37/38
R40:Limited evidence of a carcinogenic effect
R50:Very Toxic to aquatic organisms
R35:Causes severe burns
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements: 26-45-61-36/37-16
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
S61:Avoid release to the environment. Refer to special instructions safety data sheet
S36/37:Wear suitable protective clothing and gloves
S16:Keep away from sources of ignition - No smoking
RIDADR: UN 1764 8/PG 2
WGK Germany: 2
RTECS: AG6125000
F: 3-10
HazardClass: 8
PackingGroup: II
Standards and Recommendations
DOT Classification: 8; Label: Corrosive
Specification
Dichloroacetic acid , with CAS number of 79-43-6, can be called Dichloroacetic aciol ; Dichloroethanoic acid ; Dichloroacetic acid ; Dichlorethanoic acid ; Dichloracetic acid ; Aceticacid, dichloro- (5CI,8CI,9CI) . It is stable but incompatible with strong oxidizing agents, strong bases, strong reducing agents. Dichloroacetic acid (CAS NO.79-43-6) is used as a pesticide, pharmaceutical intermediates, organic synthesis.