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[ CAS No. 348-52-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 348-52-7
Chemical Structure| 348-52-7
Structure of 348-52-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 348-52-7 ]

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Product Details of [ 348-52-7 ]

CAS No. :348-52-7 MDL No. :MFCD00001031
Formula : C6H4FI Boiling Point : No data available
Linear Structure Formula :- InChI Key :TYHUGKGZNOULKD-UHFFFAOYSA-N
M.W : 222.00 Pubchem ID :67673
Synonyms :

Calculated chemistry of [ 348-52-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
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 : 39.12
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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 3.1
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 3.64
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0419 mg/ml ; 0.000189 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.379 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0516 mg/ml ; 0.000232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 348-52-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P210-P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P332+P313-P362+P364-P370+P378-P403+P235-P501 UN#:3082
Hazard Statements:H227-H302-H315-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 348-52-7 ]

* 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 [ 348-52-7 ]

[ 348-52-7 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 348-52-7 ]
  • [ 6277-17-4 ]
  • 1-fluoro-9-methyl-dibenzoiodolium; iodide [ No CAS ]
  • 2
  • [ 348-52-7 ]
  • [ 6277-17-4 ]
  • 2'-Fluoro-6-methyl-2-nitro-biphenyl [ No CAS ]
  • 3
  • [ 124-38-9 ]
  • [ 348-52-7 ]
  • [ 447464-03-1 ]
  • 4
  • [ 348-52-7 ]
  • [ 172732-52-4 ]
  • [ 400820-15-7 ]
  • 5
  • [ 348-52-7 ]
  • [ 172732-52-4 ]
  • [ 1514-18-7 ]
  • 6
  • [ 2622-63-1 ]
  • [ 348-52-7 ]
  • 2-(2'-fluorobiphenyl-2-yl)-1-methyl-1H-benzoimidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With [ruthenium(II)(eta6-1-methyl-4-isopropyl-benzene)(chloride)(mu-chloride)]2; potassium carbonate; triphenylphosphine; In benzene; at 150℃; for 24h;Sealed tube; General procedure: In a 30-mL sealed tube, <strong>[2622-63-1]1-methyl-2-phenylbenzimidazole</strong> (1, 0.25mmol), [RuCl2(p-cymene)]2 (0.0125 mmol), Ph3P (0.075 mmol),K2CO3 (0.50 mmol), and iodoarene (0.25 mmol) were combined inanhydrous benzene (2 mL) under air. The mixture was then stirredat 150 °C for 24 h. The mixture was cooled to r.t., diluted with EtOAc, and filtered through a small pad of Celite. The filtrate was concentrated in vacuo and purified by flash chromatography (silicagel, EtOAc?hexane) to give the analytically pure 2-(biphenyl-2-yl)benzimidazoles.
  • 7
  • [ 348-52-7 ]
  • [ 14135-38-7 ]
YieldReaction ConditionsOperation in experiment
69% With carbon disulfide; cycl-isopropylidene malonate; triethylamine; copper(l) chloride; In N,N-dimethyl-formamide; at 100℃; for 4h;Inert atmosphere; General procedure: A mixture of Meldrum?s acid (1 mmol) and Et3N (2 mmol) in DMF was stirred for 15 min at r.t. Then, CS2 (1 mmol) was added and stirred for 15 min. Then, the obtained mixture was added to a stirred solution of aryl halide (1 mmol) and CuCl (0.1 mmol) in DMF (2 ml), and heated at 100 C for 4h. When the reaction was completed (TLC), the mixture was extracted with CH2Cl2 (3 3ml) and H2O (3ml). The organic layer was separated and dried (Na2SO4) and the solvent was evaporated in vacuo to give the diaryl disulfide. The product was purified by column chromatography on silica gel (EtOAc / Petroleum ether, 1:4).
  • 8
  • [ 599-66-6 ]
  • [ 348-52-7 ]
  • 2-fluorophenyl 4-tolyl sulfide [ No CAS ]
  • 9
  • [ 348-52-7 ]
  • [ 907973-43-7 ]
  • 10
  • [ 348-52-7 ]
  • [ 79-10-7 ]
  • [ 18944-77-9 ]
YieldReaction ConditionsOperation in experiment
87% With triethylamine; In water; at 100℃; for 12h; General procedure: In a typical Heck coupling reaction between iodobenzene and acrylic acid, 10 mmol of iodobenzene and 30 mmol of acrylic acid were mixed with 50 mmol of triethylamine and 10 mL of distill water. The insoluble PdIPN catalyst (2.3 g) was added to the solution, and the reactants were heated in an oil bath at 100 C for 12 h under stirring. After the reaction, the catalysts were filtered, thoroughly washed with water and ethanol (at least three times) and dried in the air for the next round of use. The white product was precipitated out by adding 1 mol/L HCl solution, then separated by centrifugation and filtration, washed repeatedly with cold water, and dried in vacuum for 6 h. The yield from the reaction between iodobenzene and acrylic acid was 87%.
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