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[ CAS No. 143418-49-9 ] {[proInfo.proName]}

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Chemical Structure| 143418-49-9
Chemical Structure| 143418-49-9
Structure of 143418-49-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 143418-49-9 ]

CAS No. :143418-49-9 MDL No. :MFCD02093069
Formula : C6H4BF3O2 Boiling Point : -
Linear Structure Formula :F3(C6H2)B(OH)2 InChI Key :UHDDEIOYXFXNNJ-UHFFFAOYSA-N
M.W : 175.90 Pubchem ID :2734671
Synonyms :
Chemical Name :(3,4,5-Trifluorophenyl)boronic acid

Calculated chemistry of [ 143418-49-9 ]      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 : 2.0
Molar Refractivity : 36.14
TPSA : 40.46 ?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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 1.99 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 4.7 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.33 mg/ml ; 0.00753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 143418-49-9 ]

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 [ 143418-49-9 ]

* 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 [ 143418-49-9 ]

[ 143418-49-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 50670-58-1 ]
  • [ 143418-49-9 ]
  • [ 1608121-92-1 ]
YieldReaction ConditionsOperation in experiment
75% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In ethanol; water; toluene;Inert atmosphere; Reflux; General procedure: To a solution of bromobiphenyl aldehyde 11 (390 mg, 1.5 mmol) and 4-fluoro phenyl boronic acid 12a (209.8 mg, 1.5 mmol) in 2 M aqueous sodium carbonate (2 mL) and toluene/ethanol (12:4 mL) is added a catalytic amount (0.4 mol %) of tetrakis-triphenylphosphine palladium, and the mixture was heated to reflux under argon atmosphere for 3-4 h. After completion of the reaction, the reaction mixture is cooled to room temperature and extracted with ethyl acetate (3 x 30 mL) and the organic phase was extracted with water and brine solution, dried over anhydrous Na2SO4 and the solvent was removed under reduced pressure to get the crude product. This crude product was further purified by column chromatography (10% ethyl acetate and hexane) to afford the pure terphenyl aldehydes (13a) as a white solid in 310 mg, 74% yield; mp: 135-136 C; 1H NMR (300 MHz, CDCl3): δ 7.12-7.19 (m, 2H), 7.57-7.73 (m, 6H), 7.78 (d, 2H, J = 8.3 Hz), 7.96 (d, 2H, J = 8.3 Hz), 10.06 (s, 1H); (ESI) MS: m/z 277 (M+H)+.
  • 2
  • [ 452-79-9 ]
  • [ 143418-49-9 ]
  • 4-(3,4,5-trifluorophenyl)-3-fluorotoluene [ No CAS ]
YieldReaction ConditionsOperation in experiment
9.5 g With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In ethanol; at 100℃; under 18751.9 Torr; for 17h;Autoclave; [0168] (13-2) A solution prepared by suspending 3-fluoro- 4-iodotoluene (12.0 g) produced in 13-1, 3,4,5-trifluorophe- nylboric acid (9.0 g), anhydrous potassium carbonate (4.1 g), and tetrakis-triphenylphosphine palladium(0) (0.33 g) in ethanol (60 mE) was heated to 1000 C. (2.5 MPa) in an autoclave and then stirred for 17 hours. Afier the solution was allowed to cool to room temperature, toluene and water were added to separate an organic layet The organic layer was washed with saturated brine and then dried with sodium sulfate. The sodium sulfate was filtered off, and the organic solvent was distilled off under reduced pressure. Then, the residue was purified by silica gel column chromatography to yield 9.5 g of 4-(3,4,5-trifluorophenyl)-3-fluorotoluene as a colorless solid.
  • 3
  • [ 1000623-95-9 ]
  • [ 143418-49-9 ]
  • C36H40BrF3N2O2S2 [ No CAS ]
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