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CAS No.: | 3862-73-5 |
---|---|
Name: | 2,3,4-Trifluorobenzenamine |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C6H4F3N |
Molecular Weight: | 147.1 |
Synonyms: | 4-12-00-01114 (Beilstein Handbook Reference);Aniline, 2,3,4-trifluoro-;Benzenamine, 2,3,4-trifluoro-;2,3,4-TFA; |
EINECS: | 253-703-1 |
Density: | 1.409 g/cm3 |
Melting Point: | 14-15°C |
Boiling Point: | 173.8 °C at 760 mmHg |
Flash Point: | 71.8 °C |
Appearance: | Pale yellow liquid |
Hazard Symbols: | Xn; Xi; N |
Risk Codes: | 21/22-38-41-48/22-51/53 |
Safety: | 23-26-36/37/39-61 |
Transport Information: | UN 3082 9/PG 3 |
PSA: | 26.02000 |
LogP: | 2.26730 |
Conditions | Yield |
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With sodium hypophosphite monohydrate; 1% platinum on charcoal; hydrogen at 65 - 80℃; under 6750.68 Torr; for 2.75h; Reagent/catalyst; Temperature; Autoclave; | 98.52% |
With hydrogen; nickel Autoclave; | 91.8% |
With iron; ammonium chloride |
Conditions | Yield |
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With trifluorormethanesulfonic acid; fluorine at 20℃; Title compound not separated from byproducts; |
Conditions | Yield |
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Multi-step reaction with 3 steps 1: F2; TfOH / 20 °C 2: F2; TfOH / 20 °C 3: F2; TfOH / 20 °C View Scheme |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: F2; TfOH / 20 °C 2: F2; TfOH / 20 °C View Scheme |
Conditions | Yield |
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Multi-step reaction with 3 steps 1: sulfuric acid; aqueous nitric acid / 40 °C 2: dimethylformamide; potassium fluoride / 150 °C 3: iron; aqueous NH4Cl View Scheme | |
Multi-step reaction with 3 steps 1: sulfuric acid; nitric acid / 2 h / Heating 2: sulfolane; potassium fluoride / 8 h / 200 - 210 °C 3: nickel; hydrogen / Autoclave View Scheme |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: dimethylformamide; potassium fluoride / 150 °C 2: iron; aqueous NH4Cl View Scheme | |
Multi-step reaction with 2 steps 1: sulfolane; potassium fluoride / 8 h / 200 - 210 °C 2: nickel; hydrogen / Autoclave View Scheme |
2,3,4-trifluoronitrobenzene
A
3,4-difluoronitrobenzene
B
1,2-difluoro-3-nitrobenzene
C
2,3,4-trifluoroaniline
Conditions | Yield |
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With Dimethylphenylsilane; o-phenylenebis(diphenylphosphine); potassium tert-butylate; copper(l) chloride In tetrahydrofuran for 12h; Inert atmosphere; Reflux; Overall yield = 95 %Spectr.; regioselective reaction; |
3,4,5-trichloronitrobenzen
2,3,4-trifluoroaniline
Conditions | Yield |
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Multi-step reaction with 6 steps 1.1: potassium fluoride; N-benzyl-N,N,N-triethylammonium chloride / 11 h / 140 - 175 °C 2.1: hydrogen / methanol / Inert atmosphere 3.1: nitrosylsulfuric acid / 6 h / 10 - 15 °C 3.2: 1 h 4.1: sulfuric acid; nitric acid / 2 h / Heating 5.1: sulfolane; potassium fluoride / 8 h / 200 - 210 °C 6.1: nickel; hydrogen / Autoclave View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: hydrogen / methanol / Inert atmosphere 2.1: nitrosylsulfuric acid / 6 h / 10 - 15 °C 2.2: 1 h 3.1: sulfuric acid; nitric acid / 2 h / Heating 4.1: sulfolane; potassium fluoride / 8 h / 200 - 210 °C 5.1: nickel; hydrogen / Autoclave View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: nitrosylsulfuric acid / 6 h / 10 - 15 °C 1.2: 1 h 2.1: sulfuric acid; nitric acid / 2 h / Heating 3.1: sulfolane; potassium fluoride / 8 h / 200 - 210 °C 4.1: nickel; hydrogen / Autoclave View Scheme |
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The IUPAC name of this chemical is 2,3,4-Trifluoroaniline. With the CAS registry number 3862-73-5, it is also named as Aniline, 2,3,4-trifluoro-. In addition, the molecular formula is C6H4F3N and the molecular weight is 147.10. It is a kind of clear purple to brown liquid and belongs to the classes of Anilines, Aromatic Amines and Nitro Compounds; Fluorobenzene; Amines; C2 to C6; Nitrogen Compounds. And it should be stored in a cool, ventilated and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.59; (6)ACD/BCF (pH 7.4): 13.6; (7)ACD/KOC (pH 5.5): 225.31; (8)ACD/KOC (pH 7.4): 225.43; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 30.47 cm3; (15)Molar Volume: 104.3 cm3; (16)Polarizability: 12.07 ×10-24cm3; (17)Surface Tension: 35.3 dyne/cm; (18)Density: 1.409 g/cm3; (19)Flash Point: 71.8 °C; (20)Enthalpy of Vaporization: 41.01 kJ/mol; (21)Boiling Point: 173.8 °C at 760 mmHg; (22)Vapour Pressure: 1.25 mmHg at 25°C.
Preparation of 2,3,4-Trifluoroaniline: it can be prepared by 1,2,3-trifluorine-4-nitrobenzene through reduction.
Uses of 2,3,4-Trifluoroaniline: it can be used as intermediate of norfloxacin. And it can to used to synthetize ofloxacin which is a kind of antimicrobial. In addition, it can react with butyraldehyde to get dibutyl-(2,3,4-trifluoro-phenyl)-amine. This reaction will need reagents 3 M H2SO4 and NaBH4 and solvent tetrahydrofuran. The reaction time is 100 minutes at ambient temperature. The yield is about 90%.
When you are using this chemical, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed, irritating to skin and toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. And it has risk of serious damage to the eyes and danger of serious damage to health by prolonged exposure if swallowed. During using it, do not breathe vapour and wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition,avoid release to the environment and refer to special instructions/safety data sheets.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(F)ccc(N)c1F
(2)InChI: InChI=1/C6H4F3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
(3)InChIKey: WRDGNXCXTDDYBZ-UHFFFAOYAZ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 699mg/kg (699mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 61, 1990. |