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CAS No.: | 79538-03-7 |
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Name: | 2,3,5,6-Tetrafluoro-4-methylbenzyl alcohol |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C8H6F4O |
Molecular Weight: | 194.129 |
Synonyms: | 4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol; |
EINECS: | 616-698-0 |
Density: | 1.424 g/cm3 |
Melting Point: | 61-62 °C |
Boiling Point: | 201.367 °C at 760 mmHg |
Flash Point: | 75.584 °C |
Appearance: | white crystals |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 20.23000 |
LogP: | 2.04370 |
4-(hydroxymethyl)-2,3,5,6-tetrafluorobenzyl bromide
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
Conditions | Yield |
---|---|
With hydrogen; magnesium oxide; 5%-palladium/activated carbon In methanol; water at 50℃; under 1875.19 Torr; for 1 - 1.5h; Product distribution / selectivity; | 89.4% |
With hydrogen; 5%-palladium/activated carbon In methanol; water at 50℃; under 1875.19 Torr; Product distribution / selectivity; |
formaldehyd
2,3,5,6-tetrafluorotoluene
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
Conditions | Yield |
---|---|
Stage #1: 2,3,5,6-tetrafluorotoluene With isopropylmagnesium chloride In tetrahydrofuran at 20℃; for 12h; Glovebox; Schlenk technique; Inert atmosphere; Stage #2: formaldehyd In tetrahydrofuran at 20℃; for 6h; Glovebox; Schlenk technique; Inert atmosphere; | 71% |
2,3,5,6-tetrafluoro-1,4-benzenedimethanol
A
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
B
1,4-dimethyl-2,3,5,6-tetrafluorobenzene
Conditions | Yield |
---|---|
With hydrogen; sponge cobalt catalyst in water-containing state In toluene at 160℃; under 3975.4 - 165017 Torr; for 0.5 - 1h; Product distribution / selectivity; | A 82 - 88 %Chromat. B 4 - 11 %Chromat. |
With hydrogen; rhenium oxide-alumina catalyst In 1,4-dioxane at 220℃; under 36003.6 Torr; for 5h; Product distribution / selectivity; | A 58 %Chromat. B 14 %Chromat. |
With hydrogen; sponge cobalt catalyst in a water-containing state In 1,4-dioxane at 160℃; under 3750.38 Torr; for 4h; Product distribution / selectivity; | A 40 %Chromat. B 7 %Chromat. |
With hydrogen; palladium on activated charcoal In 1,4-dioxane at 220℃; under 67506.8 Torr; for 12h; Product distribution / selectivity; | A 37 %Chromat. B 6 %Chromat. |
4-chloromethyl-2,3,5,6-tetrafluorobenzyl alcohol
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
Conditions | Yield |
---|---|
With hydrogen; 5%-palladium/activated carbon In water; butan-1-ol at 100℃; for 16h; Product distribution / selectivity; Inert atmosphere; |
tetrahydro-2-[(4-methyl-2,3,5,6-tetrafluorophenyl)methoxy]-2H-pyran
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In ethanol for 0.5h; Reflux; |
2,3,5,6-tetrafluoroterephthalaldehyde
A
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
B
1,4-dimethyl-2,3,5,6-tetrafluorobenzene
C
2,3,5,6-tetrafluoro-1,4-benzenedimethanol
Conditions | Yield |
---|---|
With hydrogen; cobalt R400 In toluene at 120 - 150℃; under 3750.38 - 5625.56 Torr; for 10.5h; Product distribution / selectivity; Autoclave; |
1,2,4,5-Tetrafluorobenzene
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / 2 h / -60 - -45 °C / Inert atmosphere 1.2: 0.5 h / -45 °C 2.1: n-butyllithium / hexane; diethyl ether / 1 h / -70 °C 2.2: -70 - 20 °C 3.1: lithium aluminium tetrahydride / diethyl ether / 1 h / 20 °C / Inert atmosphere; Reflux View Scheme |
2,3,5,6-tetrafluorotoluene
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: n-butyllithium / hexane; diethyl ether / 1 h / -70 °C 1.2: -70 - 20 °C 2.1: lithium aluminium tetrahydride / diethyl ether / 1 h / 20 °C / Inert atmosphere; Reflux View Scheme |
2,3,5,6-tetrafluoro-4-methylbenzoic acid
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In diethyl ether at 20℃; for 1h; Inert atmosphere; Reflux; | 200 mg |
2,3,5,6-tetrafluoro-4-methylbenzyl alcohol
Conditions | Yield |
---|---|
With pyridine In toluene at 20℃; for 4h; | 98% |
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The 2,3,5,6-Tetrafluoro-4-methylbenzyl alcohol, with the CAS registry number 79538-03-7, is also known as 4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol. This chemical's molecular formula is C8H6F4O and molecular weight is 194.13. What's more, its systematic name is (2,3,5,6-Tetrafluoro-4-methylphenyl)methanol.
Physical properties of 2,3,5,6-Tetrafluoro-4-methylbenzyl alcohol are: (1)ACD/LogP: 1.732; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.20; (6)ACD/BCF (pH 7.4): 12.20; (7)ACD/KOC (pH 5.5): 208.56; (8)ACD/KOC (pH 7.4): 208.55; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 37.504 cm3; (15)Molar Volume: 136.364 cm3; (16)Polarizability: 14.868×10-24cm3; (17)Surface Tension: 33.0 dyne/cm; (18)Density: 1.424 g/cm3; (19)Flash Point: 75.584 °C; (20)Enthalpy of Vaporization: 46.261 kJ/mol; (21)Boiling Point: 201.367 °C at 760 mmHg; (22)Vapour Pressure: 0.2 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)c(F)c(c1F)CO)C
(2)Std. InChI: InChI=1S/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3
(3)Std. InChIKey: PJCSTULKVNHEGW-UHFFFAOYSA-N