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[ CAS No. 652-03-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 652-03-9
Chemical Structure| 652-03-9
Structure of 652-03-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 652-03-9 ]

CAS No. :652-03-9 MDL No. :MFCD00002407
Formula : C8H2F4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YJLVXRPNNDKMMO-UHFFFAOYSA-N
M.W : 238.09 Pubchem ID :69544
Synonyms :

Calculated chemistry of [ 652-03-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.19
TPSA : 74.6 ?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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.35
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.11 mg/ml ; 0.00467 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.671 mg/ml ; 0.00282 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.28 mg/ml ; 0.00538 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 652-03-9 ]

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 [ 652-03-9 ]

* 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 [ 652-03-9 ]

[ 652-03-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1835-65-0 ]
  • [ 652-03-9 ]
YieldReaction ConditionsOperation in experiment
In water; EXAMPLE 2 Synthesis of tetrafluorophthalic acid In 60.0 g of an aqueous solution containing sulfuric acid in a concentration of 70.0percent by weight, 20.0 g (0.100 mol) of the <strong>[1835-65-0]tetrafluorophthalonitrile</strong> obtained in Example 1 was stirred and heated at 157° to 162° C. for 15 hours. The resultant reaction solution was diluted by addition of 15 g of water. The diluted reaction solution was left cooling. The resultant slurry was mixed with 100 ml of ether to extract tetrafluorophthalic acid in the organic layer. This extraction was repeated twice. The ether layer consequently obtained was dried with magnesium sulfate and then evaporated to dryness.
  • 2
  • [ 652-03-9 ]
  • [ 652-12-0 ]
YieldReaction ConditionsOperation in experiment
In 5,5-dimethyl-1,3-cyclohexadiene; EXAMPLE 9 350 g of crude tetrafluorophthalic acid are heated with 800 g of xylene using a water separator, until no further water passes(5 hours). The resulting suspension is allowed to cool and the anhydride which has precipitated is filtered off. 301 g of tetrafluorophthalic anhydride are obtained, the mother liquor, which still contains about 5 g of tetrafluorophthalic anhydride, being used for further dehydrations.
EXAMPLE 3 Synthesis of tetrafluorophthalic anhydride The amount of 20.0 g of tetrafluorophthalic acid (0.0840 mol) was dissolved and left standing for dehydration at temperatures of 160 to 170 C. for three hours. Thereafter, the dehydrated acid was left standing for sublimation at temperatures of 170 to 180 C. under a vacuum (5 Torrs). Consequently, there was obtained 18.0 g of tetrafluorophthalic anhydride.
  • 3
  • [ 827-08-7 ]
  • [ 652-03-9 ]
  • 4
  • [ 652-12-0 ]
  • [ 652-03-9 ]
YieldReaction ConditionsOperation in experiment
82% In water; (2) Synthesis of tetrafluorophthalic acid: After mixing 110 g (0.5 mol) of tetrafluorophthalic anhydride and 150 ml of water, the mixture was refluxed for about one hour. After cooling the reaction mixture, crystals deposited were collected by filtration and dried to provide 97.6 g (yield 82%) of tetrafluorophthalic acid as white crystals. If necessary, the crystals could be further purified by recrystallization from an aqueous 6N hydrochloric acid solution.
With hydrogenchloride; In water; (2) Synthesis of tetrafluorophthalic acid: After mixing 10 g (0.945 mol) of tetrafluorophthalic anhydride obtained in the above step with 60 ml of water, the mixture was stirred for 3 hours at room temperature. Then, the product was extracted twice with 300 ml of ether and the ether layer thus obtained was dried with anhydrous magnesium sulfate and concentrated by distillation to provide 9.7 g (yield 90%) of tetrafluorophthalic acid as white crystals. By recrystalizing the crystals from an aqueous 6N hydrochloric acid solution, crystals having higher purity (99.5%) were obtained.
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