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Trifluoroacetic acid

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Name

Trifluoroacetic acid

EINECS 200-929-3
CAS No. 76-05-1 Density 1.571 g/cm3
PSA 37.30000 LogP 0.63330
Solubility miscible with water Melting Point -15 °C
Formula C2HF3O2 Boiling Point 72.245 °C at 760 mmHg
Molecular Weight 114.024 Flash Point -2.506 °C
Transport Information UN 2699 8/PG 1 Appearance clear liquid
Safety 9-26-27-28-45-61-28A-36/37/39 Risk Codes 20-35-52/53-34
Molecular Structure Molecular Structure of 76-05-1 (Trifluoroacetic acid) Hazard Symbols CorrosiveC, ToxicT, IrritantXi
Synonyms

TFA(Kg);2,2,2-Trifluoroacetic acid;NSC 77366;Perfluoroacetic acid;TFA;Trifluoroethanoic acid;Trifluoroacetic acid;

Article Data 264

Trifluoroacetic acid Synthetic route

A

1204181-00-9

C5HF7O5

B

76-05-1

trifluoroacetic acid

Conditions
ConditionsYield
With water at 0℃;A 100%
B n/a

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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With dihydrogen peroxide at -15 - 20℃; for 72h;A 98%
B n/a
354-58-5

1,1,1-Trichloro-2,2,2-trifluoroethane

76-05-1

trifluoroacetic acid

Conditions
ConditionsYield
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;
400-38-4

isopropyl Trifluoroacetate

76-05-1

trifluoroacetic acid

Conditions
ConditionsYield
With hydrogen fluoride95%
76-04-0

2-chloro-2,2-difluoroacetic acid

76-05-1

trifluoroacetic acid

Conditions
ConditionsYield
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
ConditionsYield
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
383-63-1

ethyl trifluoroacetate,

76-05-1

trifluoroacetic acid

Conditions
ConditionsYield
With hydrogen fluoride91%
With hydrogen fluoride80%
With hydrogen fluoride77.5%
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
ConditionsYield
With hydrogenchloride for 1h;90%

Trifluoroacetic acid Consensus Reports

Related compounds: Acetic acid;Trichloroacetic acid;Perfluorononanoic acid

Trifluoroacetic 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.

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