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[ CAS No. 766-98-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 766-98-3
Chemical Structure| 766-98-3
Structure of 766-98-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 766-98-3 ]

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Product Citations

Product Details of [ 766-98-3 ]

CAS No. :766-98-3 MDL No. :MFCD00168823
Formula : C8H5F Boiling Point : -
Linear Structure Formula :F(C6H4)C2H InChI Key :QXSWHQGIEKUBAS-UHFFFAOYSA-N
M.W : 120.12 Pubchem ID :522627
Synonyms :

Calculated chemistry of [ 766-98-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.34
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 3.28
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.283 mg/ml ; 0.00236 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 0.946 mg/ml ; 0.00787 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.234 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 766-98-3 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P261 UN#:1325
Hazard Statements:H228-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 766-98-3 ]

* 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 [ 766-98-3 ]

[ 766-98-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 766-98-3 ]
  • [ 448-60-2 ]
  • [ 83313-79-5 ]
  • [ 83313-84-2 ]
  • 2
  • [ 766-98-3 ]
  • [ 4316-94-3 ]
  • 6-(4-fluoro-phenylethynyl)-5-nitro-pyrimidin-4-ylamine [ No CAS ]
  • 3
  • [ 766-98-3 ]
  • 4,4″-difluoro-4′-(4-fluorophenyl)-1,1′:2′,1″-terphenyl [ No CAS ]
  • [ 448-60-2 ]
YieldReaction ConditionsOperation in experiment
With N-[3-(trimethoxysilyl)propyl]-N.N.N-trimethylammonium chloride; tetraethoxy orthosilicate; cetyltrimethylammonim bromide; sodium 4-dodecylbenzenesulfonate; In methanol; propan-1-ol; water; at 60℃; for 1.0h; General procedure: The above microemulsion of the substrate, together with immobilized rhodium catalyst (15mg RhCl3), were placed in either an autoclave or in a pressure vessel and heated with stirring to the desired temperature for the required length of time. The reaction vessel was cooled to room temperature and the mixture was filtered. The filtrate was treated with NaCl (2g), which caused the mixture to separate into two phases. The sol-gel material, as well as the aqueous layer, were extracted with CH2Cl2 (2× 10ml) to ensure complete removal of the products. The combined organic solutions were dried (MgSO4), concentrated and analyzed both by GC and 1H NMR and compared with authentic samples. The heterogenized catalyst was dried at 80C and 0.1Torr for 5h in order to be ready for use in the next run.
With C15H23Cl2FeN3; ethylmagnesium bromide; In tetrahydrofuran; at 20℃; for 16.0h;Inert atmosphere; Glovebox; Sealed tube; General procedure: To a stirred solution of catalyst 1 in THF (1mL), alkyne (0.5mmol) and then EtMgBr (11mol%, 1M in THF) was charged in PTFE screw-capped reaction vial equipped with a stirrer bar inside the glovebox. Then, the reaction mixture was brought outside and stirred at room temperature. Progress of the reaction was monitored by GC, which indicated the completion of the reaction in specified time. The reaction mixture was quenched by exposing it to the open atmosphere. The solvent was evaporated under reduced pressure and the residue was purified by column chromatography to provide cyclotrimerized product.
  • 4
  • [ 766-98-3 ]
  • [ 98-95-3 ]
  • [ 370-22-9 ]
  • [ 101125-32-0 ]
  • [ 62-53-3 ]
  • [ 1227476-15-4 ]
  • [ 495-48-7 ]
  • 5
  • [ 766-98-3 ]
  • [ 83-73-8 ]
  • [ 1218818-98-4 ]
  • 6
  • [ 766-98-3 ]
  • [ 1258934-68-7 ]
  • [ 1235406-42-4 ]
  • [ 1258934-72-3 ]
  • [ 1258934-71-2 ]
  • 7
  • [ 766-98-3 ]
  • [ 1258934-68-7 ]
  • [ 1235406-42-4 ]
  • [ 1258934-71-2 ]
  • 8
  • [ 766-98-3 ]
  • [ 191980-54-8 ]
  • [ 1242028-50-7 ]
  • 9
  • [ 766-98-3 ]
  • [ 2568-25-4 ]
  • [ 103-49-1 ]
  • N,N-dibenzyl-3-(4-flurophenyl)-1-phenylprop-2-yn-1-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With indium(III) chloride; In toluene;Inert atmosphere; Reflux; General procedure: Acetal (1.2 mmol), alkyne (1.2 mmol), dibenzylamine (0.192 mL,1.0 mmol), and InCl3 (10 molpercent) were added to a flask (25 mL), followedby the addition of toluene (2.0 mL) under argon. The mixture was stirredunder reflux and monitored by TLC. The solution was then cooled to r.t.,diluted with dichloromethane (5.0 mL), washed with brine. The aqueouslayer was extracted with CH2Cl2 (3 × 10 mL), the combined organic layer was dried over MgSO4, filtered, and evaporated under vacuum. Theresidue was purified by column chromatography on silica gel (petroleumether) to afford the desired product.
  • 10
  • [ 766-98-3 ]
  • [ 412947-54-7 ]
  • [ 13939-06-5 ]
  • methyl 2-(4-fluorophenyl)-4-oxo-1,4-dihydroquinoline-7-carboxylate [ No CAS ]
  • 11
  • [ 766-98-3 ]
  • [ 1147-23-5 ]
  • C17H16FN3O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 50 - 80℃;Inert atmosphere; <strong>[1147-23-5]5-<strong>[1147-23-5]iodocytidine</strong></strong> (0.48 g, 2 mol) was added to 100 ml of the reaction tube under nitrogen atmosphere,4-fluorophenylacetylene (0.36 g, 3 mol),Bis triphenylphosphine palladium dichloride (0.03g, 0.1mmol),Cuprous iodide (0.03 g, 0.12 mmol), 35 ml of triethylamine and 15 ml of N, N-dimethylformamide were reacted at 50 to 80 C for 6 to 10 hours.The solvent was removed in vacuo, diluted with 30 ml of methanol, and the insoluble solid was removed by filtration. Silica gel was added and the solvent was removed by rotary evaporation. The solvent was washed with methanol / methylene chloride to give 0.35 g of nucleoside derivative 2 (brownish solid) For 73%.
  • 12
  • [ 766-98-3 ]
  • [ 42182-27-4 ]
  • [ 108-98-5 ]
  • 2-((2-(4-fluorophenyl)-2-oxo-1-(phenylthio)ethyl)amino)isonicotinonitrile [ No CAS ]
  • 13
  • [ 766-98-3 ]
  • [ 211308-79-1 ]
  • C14H11FN2 [ No CAS ]
  • 14
  • [ 766-98-3 ]
  • [ 347-84-2 ]
  • C26H20F2O3 [ No CAS ]
  • 15
  • [ 766-98-3 ]
  • [ 347-84-2 ]
  • C22H16F2O [ No CAS ]
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