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76-03-9

Basic Information
CAS No.: 76-03-9
Name: Aceticacid, 2,2,2-trichloro-
Article Data: 102
Cas Database
Molecular Structure:
Molecular Structure of 76-03-9 (Aceticacid, 2,2,2-trichloro-)
Formula: C2HCl3O2
Molecular Weight: 163.388
Synonyms: Aceticacid, trichloro- (8CI,9CI);Aceto-Caustin;Amchem Grass Killer;NSC 215204;NSC77363;TCA (acid);TKhU;TKhUK;Trichloracetic acid;Trichloroethanoic acid;Trichloroacetic acid;
EINECS: 200-927-2
Density: 1.6298 g/cm3
Melting Point: 54-58 °C(lit.)
Boiling Point: 196.499 °C at 760 mmHg
Flash Point: 66.344 °C
Solubility: water: 0.5 M at 20 °C, clear, colorless
Appearance: White solid
Hazard Symbols: HarmfulXn, DangerousN, CorrosiveC, FlammableF
Risk Codes: 36/37/38-40-51/53-50/53-35-38-11-34
Safety: 26-36/37-61-60-45-36/37/39-24/25
Transport Information: UN 1839 8/PG 2
PSA: 37.30000
LogP: 1.44120
Synthetic route
1194657-31-2

4-nitrosotetrahydro-2H-pyran-4-yl 2,2,2-trichloroacetate

A

29943-42-8

Tetrahydro-4H-pyran-4-one

B

10024-97-2

dinitrogen monoxide

C

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
With water In methanol; aq. phosphate buffer at 20℃; for 24h; pH=7.4; Kinetics; Reagent/catalyst; Sealed tube;A n/a
B 95%
C n/a
479637-68-8

trichloro-acetic acid (4,5-dimethoxy-2,6-dinitro-phenyl)-phenyl-methyl ester

A

4,5-dimethoxy-2-nitroso-6-nitrobenzophenone

B

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
In dichloromethane for 0.0666667h; Quantum yield; Further Variations:; Solvents; irradiation wavelength; UV-irradiation;A 69%
B n/a
545-06-2

trichloroacetonitrile

A

594-65-0

trichloroacetamide

B

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
With water at 140℃; for 6h; Sealed tube;A 52%
B 52%
With hydrogenchloride at 20℃; for 96h; Kinetics; Further Variations:; pH-values; Reagents; Hydrolysis;
127-18-4

1,1,2,2-tetrachloroethylene

2

2

A

79-43-6

dichloro-acetic acid

B

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
With dihydrogen peroxide In water at 25℃; pH=2.8; Product distribution; Further Variations:; Reagents; Oxidation; UV-irradiation;A 0.18%
B 0.11%
127-18-4

1,1,2,2-tetrachloroethylene

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
With chlorine unter Wasser im Sonnenlicht;
515-84-4

Ethyl trichloroacetate

A

64-17-5

ethanol

B

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
hydrogenchloride In water at 25℃; Mechanism; Kinetics; Thermodynamic data; concentration; temperature; ΔH(excit.), ΔS(excit.); constant ionic strength;
3974-99-0

trichloroacetic acid isopropyl ester

A

67-63-0

isopropyl alcohol

B

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
hydrogenchloride In water at 45℃; Mechanism; Rate constant; concentration; constant ionic strength;
84174-89-0

2,2,2-trichloroacetyl pyrrole

A

109-97-7

pyrrole

B

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
With water at 25℃; Rate constant; var. acidity;
74067-78-0

<2,2,2-trichloro-1-<(pentachloroethyl)imino>ethyl>phosphorimidic trichloride

A

594-65-0

trichloroacetamide

B

545-06-2

trichloroacetonitrile

C

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
With water for 0.25h; Heating;
107996-90-7

N-(3,5,5-trimethyl-2-pyrazolin-2-ylcarbonyl)-2,2,2-trichloroacetamide

A

3786-02-5

3,5,5-trimethyl-4,5-dihydro-1H-pyrazole-1-carboxamide

B

76-03-9

trichloroacetic acid

Conditions
ConditionsYield
With water Heating;
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Specification

The Trichloroacetic acid, also known as trichloroethanoic acid, is an organic compound with the formula C2HCl3O2. It belongs to the product categories of Biotech Solvents; Solvents. Its EINECS registry number is 200-927-2. With the CAS registry number 76-03-9, its IUPAC name is 2,2,2-trichloroacetic acid. What's more, this chemical is a white solid.

Physical properties of Trichloroacetic acid: (1)ACD/LogP: 1.73; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)Index of Refraction: 1.518; (9)Molar Refractivity: 27.392 cm3; (10)Molar Volume: 90.377 cm3; (11)Surface Tension: 53.074 dyne/cm; (12)Density: 1.808 g/cm3; (13)Flash Point: 66.344 °C; (14)Enthalpy of Vaporization: 47.694 kJ/mol; (15)Boiling Point: 196.499 °C at 760 mmHg; (16)Vapour Pressure: 0.17 mmHg at 25°C.

Preparation: It is prepared by the reaction of chlorine with acetic acid in the presence of a suitable catalyst.

CH3COOH + 3Cl2 → CCl3COOH + 3HCl

Uses of Trichloroacetic acid: It is widely used in biochemistry for the precipitation of macromolecules such as proteins, DNA and RNA. Its sodium salt is used as a weedkiller. Solutions containing trichloroacetic acid as an ingredient are used for cosmetic treatments such as chemical peels and tattoo removal and the treatment of warts, including genital warts. It can kill normal cells as well. It is considered safe for use for this purpose during pregnancy.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(=O)(C(Cl)(Cl)Cl)O
(2)InChI: InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
(3)InChIKey: YNJBWRMUSHSURL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 270mg/kg (270mg/kg)   Drugs in Japan Vol. 6, Pg. 879, 1982.
mouse LDLo intraperitoneal 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 214, 1954.