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| CAS No.: | 76-05-1 |
|---|---|
| Name: | Trifluoroacetic acid |
| Article Data: | 264 |
| Molecular Structure: | |
|
|
|
| Formula: | C2HF3O2 |
| Molecular Weight: | 114.024 |
| Synonyms: | TFA(Kg);2,2,2-Trifluoroacetic acid;NSC 77366;Perfluoroacetic acid;TFA;Trifluoroethanoic acid;Trifluoroacetic 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: | 9-26-27-28-45-61-28A-36/37/39 |
| Transport Information: | UN 2699 8/PG 1 |
| PSA: | 37.30000 |
| LogP: | 0.63330 |
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| Conditions | Yield |
|---|---|
| With water at 0℃; | A 100% B n/a |
- 1204186-49-1
C8F14O6
A
- 1190931-41-9
difluoro((2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1.3-dioxolan-4-yl)oxy)acetic acid
B
- 76-05-1
trifluoroacetic acid
| Conditions | Yield |
|---|---|
| With water at 0℃; | A 100% B n/a |
- 76-37-9
2,2,3,3-tetrafluoropropanol
- 85233-01-8
4,5-benzo-1,3,2-dioxaphosphol-2-yl 2,2,2-trifluoroacetate
A
- 88399-68-2
2-(2,2,3,3-tetrafluoropropoxy)-4,5-benzo-1,3,2-dioxaphospholane
B
- 76-05-1
trifluoroacetic acid
| Conditions | Yield |
|---|---|
| A 98% B n/a |
- 353-83-3
1,1,1-trifluoro-2-iodoethane
- 407-25-0
trifluoroacetic anhydride
A
- 100422-04-6
(2,2,2-trifluoroethyl)-λ3-iodanediyl bis(2,2,2-trifluoroacetate)
B
- 76-05-1
trifluoroacetic acid
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide at -15 - 20℃; for 72h; | A 98% B n/a |
| Conditions | Yield |
|---|---|
| With ammonium peroxydisulfate; sodium formate In N,N-dimethyl-formamide at 25℃; for 10h; Product distribution; different redox systems and solvents; | 95% |
| With ammonium peroxydisulfate; sodium formate In N,N-dimethyl-formamide at 25℃; for 10h; | 72.5% |
| With steam; oxygen; chlorine Irradiation.UV-Licht; |
| Conditions | Yield |
|---|---|
| With hydrogen fluoride | 95% |
| Conditions | Yield |
|---|---|
| With potassium fluoride In water at 140℃; for 1h; | 95% |
- 1289408-17-8
perfluoro-1,3-dimethyl-4-ethyl-1H-isochromen-1-ol
A
- 1289408-24-7
5,6,7,8-tetrafluoro-1,3-bis(trifluoromethyl)-1H-isochromen-1-ol
B
- 76-05-1
trifluoroacetic acid
| Conditions | Yield |
|---|---|
| Stage #1: perfluoro-1,3-dimethyl-4-ethyl-1H-isochromen-1-ol With sodium hydrogencarbonate In tetrachloromethane; water Stage #2: With hydrogenchloride In water | A 92% B n/a |
| Conditions | Yield |
|---|---|
| With hydrogen fluoride | 91% |
| With hydrogen fluoride | 80% |
| With hydrogen fluoride | 77.5% |
| With sodium hydroxide | |
| With water at 5℃; Kinetics; Thermodynamic data; Rate constant; other temperatures, ΔH(excit.), ΔS(excit.); |
- 21907-50-6
cesium trifluoroacetate
- 76-05-1
trifluoroacetic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 1h; | 90% |
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- Total:4 Page 1 of 1 1
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Consensus Reports
Related compounds: Acetic acid;Trichloroacetic acid;Perfluorononanoic acid
Specification
Trifluoroacetic acid(TFA) is the organofluorine compound with the formula CF3CO2H. With the CAS NO. 76-05-1, it is a colourless liquid with a sharp odor. 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. 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.
Physical properties about Trifluoroacetic acid are: (1)ACD/LogP: 1.347; (2)ACD/LogD (pH 5.5): -2.40; (3)ACD/LogD (pH 7.4): -2.40; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Index of Refraction: 1.294; (11)Molar Refractivity: 13.336 cm3; (12)Molar Volume: 72.566 cm3; (13)Polarizability: 5.287 10-24cm3; (14)Surface Tension: 21.9869995117188 dyne/cm; (15)Density: 1.571 g/cm3; (16)Flash Point: -2.506 °C; (17) Enthalpy of Vaporization: 34.619 kJ/mol; (18)Boiling Point: 72.245 °C at 760 mmHg; (19)Vapour Pressure: 96.1800003051758 mmHg at 25°C
Preparation of Trifluoroacetic acid: Trifluoroacetic acid 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 → CF3COOH + HF
Uses of Trifluoroacetic acid: Trifluoroacetic acid 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.
When you are using this chemical, please be cautious about it as the following:
1. Keep container in a well-ventilated place;
2. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
3. Take off immediately all contaminated clothing;
4. After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer);
5. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
6. Avoid release to the environment. Refer to special instructions safety data sheet;
7. Wear suitable protective clothing, gloves and eye/face protection;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7);
(2)InChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-N;
(3)SmilesC(C(=O)O)(F)(F)F;
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 13500mg/m3 (13500mg/m3) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE | 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) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE 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) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(3), Pg. 13, 1966. |