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| CAS No.: | 5580-80-3 |
|---|---|
| Name: | 2,3,4,5-Tetrafluoroaniline |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C6H3F4N |
| Molecular Weight: | 165.09 |
| Synonyms: | Aniline, 2,3,4,5-tetrafluoro- (8CI);Benzenamine, 2,3,4,5-tetrafluoro- (9CI); |
| EINECS: | 276-218-7 |
| Density: | 1.52 g/cm3 |
| Melting Point: | 27-29 °C(lit.) |
| Boiling Point: | 191 °C at 760 mmHg |
| Flash Point: | 79.4 °C |
| Appearance: | colorless or light yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-27-36/37/39 |
| PSA: | 26.02000 |
| LogP: | 2.40640 |
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Specification
The 2,3,4,5-Tetrafluoroaniline, with the CAS registry number 5580-80-3, is also called benzenamine, 2,3,4,5-tetrafluoro-. It belongs to the following product categories: Aniline; Amines; C2 to C6; Nitrogen Compounds. And the molecular formula of the chemical is C6H3F4N.
The characteristics of 2,3,4,5-Tetrafluoroaniline are as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.7; (6)ACD/BCF (pH 7.4): 30.7; (7)ACD/KOC (pH 5.5): 403.71; (8)ACD/KOC (pH 7.4): 403.73; (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: 1.473; (14)Molar Refractivity: 30.46 cm3; (15)Molar Volume: 108.5 cm3; (16)Polarizability: 12.07×10-24cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 79.4 °C; (20)Enthalpy of Vaporization: 42.72 kJ/mol; (21)Boiling Point: 191 °C at 760 mmHg; (22)Vapour Pressure: 0.527 mmHg at 25°C.
Uses of 2,3,4,5-Tetrafluoroaniline: It can react with propane-1,2,3-triol to produce 5,6,7,8-tetrafluoro-quinoline. This reaction will need reagent Condensation and cyclization, and the menstruum sodium m-nitrobenzenesulfonate, 80% aq. H2SO4. The reaction time is 4 hours with temperature of 140°C, and the yield is about 75%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and take off immediately all contaminated clothing. What's more, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(F)c(F)cc(N)c1F
(2)InChI: InChI=1/C6H3F4N/c7-2-1-3(11)5(9)6(10)4(2)8/h1H,11H2
(3)InChIKey: BEECAQIHCYTZHC-UHFFFAOYAO