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CAS No.: | 551-62-2 |
---|---|
Name: | 1,2,3,4-Tetrafluorobenzene |
Article Data: | 45 |
Molecular Structure: | |
Formula: | C6H2F4 |
Molecular Weight: | 150.075 |
Synonyms: | Benzene, 1,2,3,4-tetrafluoro-; |
EINECS: | 208-997-6 |
Density: | 1.42 g/cm3 |
Melting Point: | -42 °C(lit.) |
Boiling Point: | 92.9 °C at 760 mmHg |
Flash Point: | 20.6 °C |
Appearance: | colourless liquid |
Hazard Symbols: | F, Xi |
Risk Codes: | 11-36/37/38 |
Safety: | 16-26-36/37/39-33-7/9 |
Transport Information: | UN 1993 3/PG 2 |
PSA: | 0.00000 |
LogP: | 2.24300 |
Conditions | Yield |
---|---|
With ammonia; copper In water at 240℃; for 1.25h; Temperature; Reagent/catalyst; | 94.4% |
Multi-step reaction with 3 steps 1: acetonitrile / 2 h / 20 °C / Darkness 2: acetonitrile / Darkness 3: water / d7-N,N-dimethylformamide / 1 h / 100 °C / Inert atmosphere; Glovebox; Sealed tube; Darkness View Scheme |
Conditions | Yield |
---|---|
With ammonium hydroxide at 250℃; for 0.416667h; Temperature; Time; Autoclave; Green chemistry; | 90.1% |
Pentafluorobenzene
A
1,2,4,5-Tetrafluorobenzene
B
1,2,3,4-tetrafluorobenzene
C
1,2,3,5-tetrafluorobenzene
Conditions | Yield |
---|---|
With H2SiEt2; tetrabutylammonium triphenyldifluorosilicate In tetrahydrofuran; benzene-d6 at 60℃; for 40h; Inert atmosphere; Sealed tube; | A 90% B n/a C n/a |
With radical anion of p,p'-di-tert-butylbiphenyl In tetrahydrofuran at 45℃; Irradiation; | A 71.6% B 16.4% C 30.6% |
With radical anion of p,p'-di-tert-butylbiphenyl In tetrahydrofuran at -40℃; Product distribution; Rate constant; Mechanism; Irradiation; radical anion of naphthalene, different temperatures; | A 69% B 21% C 10% |
3,4,5,6-tetrafluorophthalic acid
A
1,2,3,4-tetrafluorobenzene
B
2,3,4,5-tetrafluorobenzoic acid
Conditions | Yield |
---|---|
With ammonium hydroxide at 190℃; for 2h; Temperature; Time; Autoclave; Green chemistry; | A 10.5% B 86.1% |
With ammonium hydroxide at 240℃; for 0.666667h; Temperature; Time; Autoclave; Green chemistry; | A 82% B 8.1% |
Conditions | Yield |
---|---|
With C32H46N2Ru; sodium carbonate; isopropyl alcohol at 70℃; for 2h; Inert atmosphere; Schlenk technique; Glovebox; | A 11% B 80% |
Stage #1: Hexafluorobenzene With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; [(HC[(CMe)N(2,4,6-Me3C6H2)]2)Al(H)2] In benzene-d6; benzene at 100℃; for 8h; Inert atmosphere; Glovebox; Sealed tube; Stage #2: With methanol In benzene-d6; benzene at 100℃; for 2h; Catalytic behavior; Inert atmosphere; Glovebox; Sealed tube; regioselective reaction; | A 20.5% B 16% |
Hexafluorobenzene
A
1,2,4,5-Tetrafluorobenzene
B
1,2,3,4-tetrafluorobenzene
C
Pentafluorobenzene
D
1,2,4-trifluorobenzene
Conditions | Yield |
---|---|
With (1,3-dimethylimidazolin-2-ylidene)*AlH3 In 5,5-dimethyl-1,3-cyclohexadiene at 135℃; for 25h; | A 74% B 3% C 18% D 4% |
1,2,3,4,7,7-hexafluorobicyclo<2,2,1>hepta-2,5-diene
A
Octafluorocyclobutane
B
1,2,3,4-tetrafluorobenzene
Conditions | Yield |
---|---|
at 450℃; for 0.5h; | A 56% B 73% |
Hexafluorobenzene
A
1,3,5-trifluorobenzene
B
1,2,4,5-Tetrafluorobenzene
C
1,2,3,4-tetrafluorobenzene
Conditions | Yield |
---|---|
With (1,3-diisopropylimidazolin-2-ylidene)*AlH3 In 5,5-dimethyl-1,3-cyclohexadiene at 135℃; for 60h; | A 21% B 71% C 8% |
Hexafluorobenzene
A
1,2,4,5-Tetrafluorobenzene
B
1,2,3,4-tetrafluorobenzene
C
1,2,3,5-tetrafluorobenzene
D
Pentafluorobenzene
Conditions | Yield |
---|---|
With H2SiEt2; tetrabutylammonium triphenyldifluorosilicate In tetrahydrofuran; benzene-d6 at 60℃; for 40h; Inert atmosphere; Sealed tube; | A 70% B 2% C 2% D 19% |
Conditions | Yield |
---|---|
Stage #1: Pentafluorobenzene With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; [(HC[(CMe)N(2,4,6-Me3C6H2)]2)Al(H)2] In benzene-d6; benzene at 100℃; for 3h; Inert atmosphere; Glovebox; Sealed tube; Stage #2: With methanol In benzene-d6; benzene at 100℃; for 2h; Catalytic behavior; Inert atmosphere; Glovebox; Sealed tube; regioselective reaction; | A 19.5% B 57% |
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The Benzene,1,2,3,4-tetrafluoro-, with CAS registry number 551-62-2, belongs to the following product categories: (1)Aromatic Halides (substituted); (2)Fluorobenzene; (3)Aryl; (4)C6; (5)Halogenated Hydrocarbons. It has the systematic name of 1,2,3,4-tetrafluorobenzene. This chemical is a kind of colourless liquid. The main use of this chemical is for the intermediate of medicine, pesticide and liquid crystal materials.
Physical properties of Benzene,1,2,3,4-tetrafluoro-: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: Å2; (9)Index of Refraction: 1.408; (10)Molar Refractivity: 26.22 cm3; (11)Molar Volume: 106.2 cm3; (12)Polarizability: 10.39×10-24cm3; (13)Surface Tension: 24.2 dyne/cm; (14)Enthalpy of Vaporization: 31.89 kJ/mol; (15)Vapour Pressure: 57.4 mmHg at 25°C.
Uses of p-Chloropropiophenone: it can be used to produce 2,3,4-trifluoro-phenol. This reaction will need reagent 50% NaOH and solvent cyclohexane. The reaction time is 3 hour(s) with the temperature of 24 ℃.
When you are using this chemical, please be cautious about it as the following:
The Benzene,1,2,3,4-tetrafluoro- irritates to eyes, respiratory system and skin. And this chemical is highly flammable, so keep it away from sources of ignition. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. You should keep its container tightly closed and keep its container in a well-ventilated place.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(F)c(F)c1F
(2)InChI: InChI=1/C6H2F4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
(3)InChIKey: SOZFIIXUNAKEJP-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C6H2F4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H
(5)Std. InChIKey: SOZFIIXUNAKEJP-UHFFFAOYSA-N