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Chemistry
Organic Building Blocks
Aryls
1,2,4-trifluorobenzene
2,3,5,6-Tetrafluorobenzyl alcohol
Chemistry
Organic Building Blocks
Aryls
Fluorinated Building Blocks Alcohols Benzene Compounds
1,2,4-trifluorobenzene

[ CAS No. 4084-38-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4084-38-2
Chemical Structure| 4084-38-2
Structure of 4084-38-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4084-38-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4084-38-2 ]

SDS Specification
Alternatived Products of [ 4084-38-2 ]
Product Citations

Product Details of [ 4084-38-2 ]

CAS No. :4084-38-2 MDL No. :MFCD00792428
Formula : C7H4F4O Boiling Point : -
Linear Structure Formula :- InChI Key :AGWVQASYTKCTCC-UHFFFAOYSA-N
M.W : 180.10 Pubchem ID :2734029
Synonyms :

Calculated chemistry of [ 4084-38-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.4
TPSA : 20.23 Ų

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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.22 mg/ml ; 0.00679 mol/l
Class : Soluble
Log S (Ali) : -1.47
Solubility : 6.1 mg/ml ; 0.0339 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0818 mg/ml ; 0.000454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 4084-38-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P272-P280-P301+P312+P330-P302+P352+P333+P313+P363-P305+P351+P338+P337+P313-P501 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4084-38-2 ]

* 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 [ 4084-38-2 ]

[ 4084-38-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 773-82-0 ]
  • [ 4084-38-2 ]
  • [ 64248-63-1 ]
  • [ 5216-17-1 ]
  • [ 241154-09-6 ]
Reference： [1]Journal of Fluorine Chemistry,1999,vol. 96,p. 175 - 185
  • 2
  • [ 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%.

Reference： [1]Patent: US6020517,2000,A
[2]Patent: US6020517,2000,A
[3]Patent: US6020517,2000,A
[4]Patent: US6020517,2000,A
  • 3
  • [ 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%.
Reference： [1]Patent: US6020517,2000,A

Tags: 4084-38-2 synthesis path| 4084-38-2 SDS| 4084-38-2 COA| 4084-38-2 purity| 4084-38-2 application| 4084-38-2 NMR| 4084-38-2 COA| 4084-38-2 structure

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1,2,4-trifluorobenzene
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Technical Information

• Alkyl Halide Occurrence • Appel Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Friedel-Crafts Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Jones Oxidation • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Preparation of Alcohols • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Alcohols • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Swern Oxidation • Vilsmeier-Haack Reaction
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