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[ CAS No. 19842-76-3 ] {[proInfo.proName]}

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Chemical Structure| 19842-76-3
Chemical Structure| 19842-76-3
Structure of 19842-76-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19842-76-3 ]

CAS No. :19842-76-3 MDL No. :MFCD00167387
Formula : C7H2F4O Boiling Point : -
Linear Structure Formula :- InChI Key :YIRYOMXPMOLQSO-UHFFFAOYSA-N
M.W : 178.08 Pubchem ID :601331
Synonyms :

Calculated chemistry of [ 19842-76-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.66
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.648 mg/ml ; 0.00364 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 2.4 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0616 mg/ml ; 0.000346 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 19842-76-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19842-76-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 19842-76-3 ]

[ 19842-76-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 67-56-1 ]
  • [ 5216-17-1 ]
  • [ 19842-76-3 ]
YieldReaction ConditionsOperation in experiment
99.9% EXAMPLE 5 Preparation of 2,3,5,6-Tetrafluorobenzaldehyde The same operation as in Example 4 was performed except for changing the temperature at the stirring in a hydrogen atmosphere to 10 C. After the distillation, 101.43 g of 2,3,5,6-tetrafluorobenzaldehyde having a purity of 99.9% was obtained as the main fraction oil layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 78.4%).
99.9% EXAMPLE 10 Preparation of 2,3,5,6-Tetrafluorobenzaldehyde The same operation as in Example 9 was performed except for using 1.74 g of stannous sulfate and 12.39 g of sponge nickel having a water content of 6.96 g, and changing the time at the stirring in a hydrogen atmosphere to 7 hours. Before the distillation, the main products of the reaction solution were 2,3,5,6-tetrafluorobenzaldehyde and 2,3,5,6-tetrafluorobenzaldehyde dimethylacetal. After the distillation, 109.33 g of 2,3,5,6-tetrafluorobenzaldehyde having a purity of 99.9% was obtained as the main fraction oil layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 84.6 %).
99.9% EXAMPLE 11 Preparation of 2,3,5,6-Tetrafluorobenzaldehyde The same operation as in Example 9 was performed except for using 1.15 g of zinc sulfate and 8.26 g of sponge nickel having a water content of 6.31 g, and changing the time at the stirring in a hydrogen atmosphere to 7.5 hours. Before the distillation, the main products of the reaction solution were 2,3,5,6-tetrafluorobenzaldehyde and 2,3,5,6-tetrafluorobenzaldehyde dimethylacetal. After the distillation, 106.31 g of 2,3,5,6-tetrafluorobenzaldehyde having a purity of 99.9% was obtained as the main fraction oil layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 82.2 %).
99.9% EXAMPLE 6 Preparation of 2,3,5,6-Tetrafluorobenzaldehyde The same operation as in Example 4 was performed except for changing the temperature at the stirring in a hydrogen atmosphere to 30 C. After the distillation, 101.47 g of 2.3,5,6-tetrafluorobenzaldehyde having a purity of 99.9% was obtained as the main fraction oil layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 78.4%).
99.9% EXAMPLE 7 Preparation of 2,3,5,6-Tetrafluorobenzaldehyde The same operation as in Example 3 was performed except for using 9.33 g of sponge nickel having a water content of 6.83 g. Before the distillation, the main products of the reaction solution were 2,3,5,6-tetrafluorobenzaldehyde and 2,3,5,6-tetrafluorobenzaldehyde dimethylacetal. After the distillation, 104.29 g of 2,3,5,6-tetrafluorobenzaldehyde having a purity of 99.9% was obtained as the main fraction oil layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 80.6%).
99.9% EXAMPLE 9 Preparation of 2,3,5,6-Tetrafluorobenzaldehyde The same operation as in Example 3 was performed except for using a catalyst prepared by charging 12.39 g of sponge nickel and 14.36 g of a 10% cupric sulfate solution into a 500 ml-volume glass-made reactor equipped with a condenser tube and after stirring the solution for 30 minutes, removing the supernatant. Before the distillation, the main products of the reaction solution were 2,3,5,6-tetrafluorobenzaldehyde and 2,3,5,6-tetrafluorobenzaldehyde dimethylacetal. After the distillation, 110.7 g of 2,3,5,6-tetrafluorobenzaldehyde having a purity of 99.9% was obtained as the main fraction oil layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 85.6%).

  • 3
  • [ 5216-17-1 ]
  • [ 19842-76-3 ]
YieldReaction ConditionsOperation in experiment
100% With formic acid;aluminum nickel; In methanol; water; Example 17 (Reaction for Conversion from Cyano Group to Aldehyde Group) Using 83 g of methanol, 21 g of water, 45 g of formic acid, 1.5 g of Raney nickel, and 5.0 g of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>, a reaction was carried out by a method similar to Example 15. When the reaction was carried out at 60 C. for 4 hours, the conversion of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> was found to be 100% and the yield of 2,3,5,6-tetrafluorobenzaldehyde (based on <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>) was 84%.
100% With acetic acid;aluminum nickel; In methanol; water; Example 18 (Reaction for Conversion from Cyano Group to Aldehyde Group) Using 91 g of methanol, 12 g of water, 45 g of acetic acid, and 0.25 g of Raney nickel, a reaction was carried out by a method similar to Example 17. When the reaction was carried out at 60 C. for 2 hours, the conversion of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> was found to be 100% and the yield of 2,3,5,6-tetrafluorobenzaldehyde (based on <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>) was 70%.
99.9% With sulfuric acid; In methanol; EXAMPLE 4 Preparation of 2,3,5,6-Tetrafluorobenzaldehyde Into a 2 L-volume glass-made reactor equipped with a condenser tube, 127.08 g of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> and 468.48 g of methanol were charged. While stirring the mixture in a water bath, a mixed solution containing 228.48 g of methanol and 146.88 g of 97% sulfuric acid was added dropwise. Subsequently, 9.33 g of sponge nickel thoroughly replaced with methanol was added, the vapor phase moiety was thoroughly purged with hydrogen gas, and then the solution was stirred at 20 C. for 2 hours under atmospheric pressure in a hydrogen atmosphere. The resulting reaction solution was treated through the same operation as in Example 3. After the distillation, 101.59 g of 2,3,5,6-tetrafluorobenzaldehyde having a purity of 99.9% was obtained as the main fraction oil layer (yield based on <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>: 78.5%).
  • 4
  • [ 19842-76-3 ]
  • [ 5216-17-1 ]
YieldReaction ConditionsOperation in experiment
Furthermore, it was found that 4.50 g of 2,3,5,6-tetrafluorobenzaldehyde was dissolved in the aqueous layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 3.5%).
Furthermore, it was found that 4.20 g of 2,3,5,6-tetrafluorobenzaldehyde was dissolved in the aqueous layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 3.3%).
Furthermore, it was found that 4.80 g of 2,3,5,6-tetrafluorobenzaldehyde was dissolved in the aqueous layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 3.7%).
Furthermore, it was found that 4.54 g of 2,3,5,6-tetrafluorobenzaldehyde was dissolved in the aqueous layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 3.5%).
Furthermore, it was found that 4.50 g of 2,3,5,6-tetrafluorobenzaldehyde was dissolved in the aqueous layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 3.5%).
Furthermore, it was found that 4.40 g of 2,3,5,6-tetrafluorobenzaldehyde was dissolved in the aqueous layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 3.4%).
Furthermore, it was found that 4.50 g of 2,3,5,6-tetrafluorobenzaldehyde was dissolved in the aqueous layer (yield based on 2,3,5,6-tetrafluorobenzonitrile: 3.5%).

  • 5
  • [ 5216-17-1 ]
  • [ 19842-76-3 ]
  • [ 4084-38-2 ]
YieldReaction ConditionsOperation in experiment
100% With acetic acid;aluminum nickel; In 1,4-dioxane; water; Example 19 (Reaction for Conversion from Cyano Group to Aldehyde Group) Using 82 g of dioxane, 21 g of water, 45 g of acetic acid, and 0.5 g of Raney nickel, a reaction was carried out by a method similar to Example 18. The conversion of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> was found to be 100% and the yield of 2,3,5,6-tetrafluorobenzaldehyde (based on <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>) was 47%. The yield of 2,3,5,6-tetrafluorobenzyl alcohol was 2%.
57% With acetic acid;aluminum nickel; In methanol; water; Example 22 (Reaction for Conversion from Cyano Group to Hydroxymethyl Group) 83 g of methanol, 45 g of acetic acid, 21 g of water, 0.5 g of Raney nickel, and 5.0 g of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> were added to a 500 cc stainless steel autoclave equipped with a Teflon inner tube in a nitrogen atmosphere. The gas phase was sufficiently replaced with hydrogen gas, then the autoclave was sealed and heated to 60 C. The reaction was carried out for 2 hours, Next, 1.0 g of Raney nickel catalyst was newly added, the gas sufficiently replaced with hydrogen gas, then the pressure raised to 0.5 MPa (gauge pressure). The reaction was carried out at 80 C. for 2 hours again, then the reaction solution was analyzed by gas chromatography, whereupon the conversion of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> was found to be 100%, the yield of 2,3,5,6-tetrafluorobenzyl alcohol (based on <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>) was 57%, and the yield of 2,3,5,6-tetrafluorobenzaldehyde was 2%.
44% With sulfuric acid;aluminum nickel; In methanol; Example 16 (Reaction for Conversion from Cyano Group to Aldehyde Group) Using 158 g of methanol, 5.7 g of concentrated sulfuric acid, and 5.0 g of Raney nickel, a reaction was carried out by a method similar to Example 15. When the reaction was carried out at 25 C. for 4 hours, the conversion of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> was found to be 80%, the yield of 2,3,5,6-tetrafluorobenzaldehyde (based on <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>) was 44%, and the yield of 2,3,5,6-tetrafluorobenzyl alcohol was 1%.
33% With sulfuric acid; acetic acid;palladium/activated carbon; Example 15 (Reaction for Conversion from Cyano Group to Aldehyde Group) 150 g of acetic acid, 50 g of 3N aqueous sulfuric acid solution, 0.875 g of 2% palladium/activated carbon, and 8.75 g of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> were added to a 500 cc glass three-necked flask with a reflux condenser in a nitrogen atmosphere. The gas phase was sufficiently replaced with hydrogen gas, then a hydrogen balloon was attached to the top portion of the reflux condenser and the reaction was carried out at 80 C. for 8 hours. The reaction solution was analyzed by gas chromatography, whereupon the conversion of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> was found to be 59%, the yield of 2,3,5,6-tetrafluorobenzaldehyde (based on <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>) was 33%, and the yield of 2,3,5,6-tetrafluorobenzyl alcohol was 7%.

  • 6
  • [ 5216-17-1 ]
  • [ 598-54-9 ]
  • [ 19842-76-3 ]
  • [ 4084-38-2 ]
YieldReaction ConditionsOperation in experiment
80% With acetic acid;aluminum nickel; In methanol; water; Example 14 (Reaction for Conversion from Cyano Group to Aldehyde Group) 0.5 g of Raney nickel, 0.31 g of a copper acetate 10 hydrate, and 50 ml of water were added to a 500 cc glass three-necked flask with a reflux condenser in a nitrogen atmosphere. The resulting mixture was stirred at 25 C. for 2 hours, then 50 ml of water and methanol were successively added and decanting performed to wash the catalyst. Further, 80 g of methanol, 100 g of acetic acid, and 5 g of water as the solvent and 8.75 g of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> were newly added. The gas phase was sufficiently replaced with hydrogen gas, then a hydrogen balloon was attached to the top portion of the reflux condenser and the reaction carried out at 25 C. for 6 hours. The reaction solution was analyzed by gas chromatography, whereupon the conversion of <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong> was found to be 100%, the yield of 2,3,5,6-tetrafluorobenzaldehyde (based on <strong>[5216-17-1]2,3,5,6-tetrafluorobenzonitrile</strong>) was 80%, and the yield of 2,3,5,6-tetrafluorobenzyl alcohol was 2%.
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