Basic information
- Name:
Aceticacid, 2,2,2-trifluoro-
- Superlist Name:
- Trifluoroacetic acid
- CAS No.:
76-05-1
- Molecular Structure:
- Formula:
- C2HF3O2
- Molecular Weight:
- 114.02
- Synonyms:
- TFA(Kg);2,2,2-Trifluoroacetic acid;NSC 77366;Perfluoroacetic acid;TFA;Trifluoroethanoic acid;
- EINECS:
- 200-929-3
- Density:
- 1.571 g/cm3
- Melting Point:
- -15 °C
- Boiling Point:
- 72.245 °C at 760 mmHg
- Flash Point:
- -2.506 °C
- Solubility:
- miscible with water
- Appearance:
- clear liquid
- Hazard Symbols:
C, 
T, 
Xi- Risk Codes:
- 20-35-52/53-34
- Safety Description:
- 9-26-27-28-45-61-28A-36/37/39 Details
- Transport Information:
- UN 2699 8/PG 1
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Chemistry
Structure of Trifluoroacetic Acid (CAS NO.76-05-1):
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Molecular formula: C2HF3O2
Molecular Weight: 114.02 g/mol
Synonyms of: 4-02-00-00458 (Beilstein Handbook Reference) ; AI3-28549 ; BRN 0742035 ; EINECS 200-929-3 ; HSDB 7508 ; Kyselina trifluoroctova ; Kyselina trifluoroctova [Czech] ; NSC 77366 ; Perfluoroacetic acid ; Trifluoracetic acid ; Trifluoroethanoic acid ; UNII-E5R8Z4G708 ; Acetic acid, 2,2,2-trifluoro- ; Acetic acid, trifluoro- ; Trifluoroacetic acid [UN2699] [Corrosive] ; UN2699
CAS NO: 76-05-1
Classification Code: Mutation data ; Reproductive Effect
Appearance: colorless liquid
Density 1.5351 g/cm3, 20 °C
Melting point: -15.4 °C, 258 K, 4 °F
Boiling point: 72.4 °C, 346 K, 162 °F
Solubility: miscible in water
Acidity (pKa): 0.3
Flash point: -3 °C
Index of Refraction: 1.294
Surface Tension: 21.9 dyne/cm
Enthalpy of Vaporization: 34.62 kJ/mol
Vapour Pressure: 96.2 mmHg at 25 °C
Water Solubility: miscible
storage temp.: 2-8 °C
Sensitive: Hygroscopic
BRN: 742035
Uses
Trifluoroacetic Acid (CAS NO.76-05-1) is the precursor to trifluoroacetic anhydride and 2,2,2-trifluoroethanol. It is a reagent used in organic synthesis because of a combination of convenient properties: volatility, solubility in organic solvents, and its strength as an acid. Another use of it is in peptide synthesis, and related reactions where TFA is used as a strong acid to remove the t-butoxycarbonyl protecting group from boc-protected amines.
Production
Trifluoroacetic Acid (CAS NO.76-05-1) (TFA) is prepared industrially by the electrofluorination of acetyl chloride and acetic anhydride, followed by hydrolysis of the resulting trifluoroacetyl fluoride:
CH3COCl + 4 HF → CF3COF + 3 H2 + HCl
CF3COF + H2O → CF3CO2H + HF
An older route to TFA proceeds via the oxidation of 1,1,1-trifluoro-2,3,3-trichloropropene with potassium permanganate. The trifluorotrichloropropene can be prepared by Swarts fluorination of hexachloropropene.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 13500mg/m3 (13500mg/m3) | SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(3), Pg. 13, 1966. |
| mouse | LD50 | intravenous | 1200mg/kg (1200mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Annales Medicinae Experimentalis et Biologiae Fenniae. Vol. 46, Pg. 242, 1968. |
| mouse | LDLo | intraperitoneal | 150mg/kg (150mg/kg) | Toxicology and Applied Pharmacology. Vol. 15, Pg. 83, 1969. | |
| rat | LC50 | inhalation | 10gm/m3 (10000mg/m3) | SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(3), Pg. 13, 1966. |
| rat | LDLo | oral | 500mg/kg (500mg/kg) | SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(3), Pg. 13, 1966. |
Trifluoroacetic Acid (CAS NO.76-05-1) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. Its mutagenicity, the result of Ames-test is negative And the toxicological properties have not been fully investigated. You can see actual entry in RTECS for complete information. Its RTECS is AJ9625000.
Consensus Reports
Related compounds: Acetic acid;Trichloroacetic acid;Perfluorononanoic acid
Safety Profile
Hazard Codes: 
C,
T,
Xi
Risk Statements: 20-35-52-53
S20:When using, do not eat or drink.
S35:This material and its container must be disposed of in a safe way.
S52:Not recommended for interior use on large surface areas.
S53:Avoid exposure - obtain special instructions before use.
Safety Statements: 26-27-28-45-61
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S27:Take off immediately all contaminated clothing.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 2699 8/PG 1
WGK Germany: 2
F: 3
Hazard Note: Toxic/Corrosive
HazardClass: 8
Specification
Trifluoroacetic Acid (CAS NO.76-05-1) is stable at room temperature in closed containers under normal storage and it absorbs moisture or water from the air. And it incompatible with other materials, such as metals, reducing agents, acids, bases, caustics (e.g. ammonia, ammonium hydroxide, calcium hydroxide, potassium hydroxide, sodium hydroxide), alkalies. It should avoid the condition like incompatible materials, light, exposure to moist air or water, heat. Its hazardous decomposition products are carbon monoxide, carbon dioxide, hydrogen fluoride gas. Its hazardous polymerization has not been reported.