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[ CAS No. 705-31-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 705-31-7
Chemical Structure| 705-31-7
Structure of 705-31-7 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Krzysztof Kuciński ; Grzegorz Hreczycho ; DOI:

Abstract: Commercially available and inexpensive potassium bis(trimethylsilyl)amide (KHMDS) serves as an efficient transition metal-free catalyst for the catalytic sp C?H silylation of several terminal alkynes including two pharmaceuticals. Overall, the presented system allows the synthesis of various attractive silylacetylenes under mild conditions, making this approach an environmentally benign and sustainable alternative to existing synthetic solutions.

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Product Details of [ 705-31-7 ]

CAS No. :705-31-7 MDL No. :MFCD01861903
Formula : C9H5F3 Boiling Point : -
Linear Structure Formula :C6H4(CF3)CCH InChI Key :XTKBMZQCDBHHKY-UHFFFAOYSA-N
M.W : 170.13 Pubchem ID :4348295
Synonyms :
Chemical Name :4-(Trifluoromethyl)phenylacetylene

Calculated chemistry of [ 705-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.38
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 3.92
Log Po/w (MLOGP) : 3.89
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 3.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.105 mg/ml ; 0.000619 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.234 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0743 mg/ml ; 0.000437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 705-31-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 705-31-7 ]

* 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.

  • Upstream synthesis route of [ 705-31-7 ]
  • Downstream synthetic route of [ 705-31-7 ]

[ 705-31-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 705-31-7 ]
  • [ 25015-63-8 ]
  • [ 1242770-50-8 ]
YieldReaction ConditionsOperation in experiment
81% With (1,3-bis(2,6-di-iso-propylphenyl)-4,5-dihydroimidazol-2-ylidene) copper chloride; tris-tert-butylphosphinimide, lithium salt In benzene at 20℃; for 13 h; Glovebox; Inert atmosphere General procedure: In an N2 charged glove box with oxygen and water levels ≤0.1 ppm, to an oven-dried screwed vial were added SIPrCuCl (c8) (4.9 mg, 5 molpercent, 0.01 mmol), tri(t-Butyl)phosphoranimide (1b) (2.2 mg, 5 molpercent, 0.01 mmol), Pinacolborane (1c) (28 mg, 0.22 mmol, 1.1 eq.), terminal alkyne (1) (0.2 mmol, 1 eq.) and benzene (2 mL, 0.1 M). The formed reaction mixture was kept stirring for 13-15 hours in glove box. Then the dark brown reaction mixture was taken out from glove box the solvent was removed by rotary evaporator. The solvent mixture (Hexane:Ethyl acetate) was added into the reaction residue as eluent then kept stirring for about 30 mins under room temperature until the precipitate was formed. The mixture was further filtered through a short pad of silica gel to get colorless filtrate. Organic solvents were removed under reduced pressure and desired product was obtained after dryness under vacuum without further purification.
Reference： [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 19, p. 3649 - 3654
[2] Organic Letters, 2017, vol. 19, # 16, p. 4323 - 4326
[3] Tetrahedron Letters, 2017, vol. 58, # 15, p. 1523 - 1527
[4] Chemistry - An Asian Journal, 2013, vol. 8, # 1, p. 50 - 54
[5] Chemistry Letters, 2013, vol. 42, # 10, p. 1128 - 1130
[6] Chemical Communications, 2016, vol. 52, # 72, p. 10830 - 10833
[7] Chinese Journal of Chemistry, 2019, vol. 37, # 5, p. 462 - 468
  • 2
  • [ 705-31-7 ]
  • [ 73183-34-3 ]
  • [ 1242770-50-8 ]
Reference： [1] Chemistry - An Asian Journal, 2017, vol. 12, # 17, p. 2318 - 2322
[2] Journal of the American Chemical Society, 2011, vol. 133, # 20, p. 7859 - 7871
  • 3
  • [ 705-31-7 ]
  • [ 73183-34-3 ]
  • [ 1242770-50-8 ]
Reference： [1] Journal of the American Chemical Society, 2011, vol. 133, # 20, p. 7859 - 7871
[2] Angewandte Chemie - International Edition, 2017, vol. 56, # 36, p. 10821 - 10825[3] Angew. Chem., 2017, vol. 129, # 36, p. 10961 - 10965,5
  • 4
  • [ 705-31-7 ]
  • [ 25015-63-8 ]
  • [ 1242770-50-8 ]
Reference： [1] Chemistry - A European Journal, 2017, vol. 23, # 52, p. 12779 - 12786
[2] Chemical Science, 2018, vol. 9, # 15, p. 3644 - 3648
  • 5
  • [ 705-31-7 ]
  • [ 25015-63-8 ]
  • [ 1192488-88-2 ]
  • [ 1242770-50-8 ]
Reference： [1] Chemistry - A European Journal, 2012, vol. 18, # 5, p. 1512 - 1521
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