[ CAS No. 4519-17-9 ] {[proInfo.proName]}

Name: 4519-17-9|1,4-Bis(dimethyl(vinyl)silyl)benzene|98%
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SKU: A200585
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Quality Control of [ 4519-17-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4519-17-9 ]

SDS Specification

Alternatived Products of [ 4519-17-9 ]

Product Details of [ 4519-17-9 ]

CAS No. :	4519-17-9	MDL No. :	MFCD07778038
Formula :	C₁₄H₂₂Si₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLNRSEGRGSDKLS-UHFFFAOYSA-N
M.W :	246.50	Pubchem ID :	320767
Synonyms :

Calculated chemistry of [ 4519-17-9 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.07
TPSA :	0.0 Å²

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) :	-3.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	6.07
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	4.49
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	3.85

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00153 mg/ml ; 0.00000622 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000348 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00219 mg/ml ; 0.00000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.68

Safety of [ 4519-17-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 4519-17-9 ]

* 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.

Upstream synthesis route of [ 4519-17-9 ]
Downstream synthetic route of [ 4519-17-9 ]

[ 4519-17-9 ] Synthesis Path-Upstream 1~1

1
[ 1719-58-0 ]
[ 106-37-6 ]
[ 4519-17-9 ]

Yield	Reaction Conditions	Operation in experiment
84%	Stage #1: With magnesium In tetrahydrofuran at 40℃; Stage #2: at 20 - 40℃;	General procedure: Magnesium 1.28 g (52.5 mmol) was added to a dried flask. Then a solution of 6.59 g (25 mmol) 3,6-(dibromo)benzocyclobutene in 20 mL freshly distilled THF was added dropwise over a period of 2 h. The reaction mixture was heated to 40°C and stirred continuously for 2 h. After cooled to room temperature, a solution of 6.65 g (55 mmol) of (vinyldimethylchloro)silane in 15 mL freshly distilled THF was added into the reaction mixture over a period of 1 h at ambient temperature. The reaction mixture was then heated to 40°C, and stirred for 2 h. Then the mixture was allowed to stand overnight and was poured into distilled water. The aqueous phase was extracted with petroleum ether (30 mL×3). The organic layers were combined and dried over anhydrous sodium sulfate. After removal of the solvents under reduced pressure, the residue was purified by chromatography (petroleum ether) to give 2 of 5.57 g (82percent yield).

Reference： [1] Polymer, 2014, vol. 55, # 22, p. 5680 - 5688

[ 4519-17-9 ] Synthesis Path-Downstream 1~17

2
[ 4519-17-9 ]
C₂₆H₄₀Si₄ [ No CAS ]
C₂₆H₄₀Si₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2000,vol. 41,p. 10303 - 10307

3
[ 4519-17-9 ]
phenylene-silylene-vinylene polymer, trans-tactic, Mw = 7100, Mw/Mn = 1.50, n = 23 [ No CAS ]

Reference： [1]Tetrahedron Letters,2000,vol. 41,p. 10303 - 10307

4
[ 105-06-6 ]
[ 4519-17-9 ]
poly[dimethylsilylene-p-phenylene-dimethylsilylene-(E)-vinylene-p-phenylene-(E)-vinylene], cross-copolycondensation, M_W = 17600, M_n = 8800, PDI = 2.0, n = 28; monomer(s): 1,4-bis(vinyldimethylsilyl)benzene; 1,4-divinylbenzene [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2005,vol. 347,p. 1285 - 1294

5
[ 4519-17-9 ]
poly[dimethylsilylene-p-phenylene-dimethylsilylene-(E)-vinylene], homopolycondensation, M_W = 16300, M_n = 10190, PDI = 1.6, n = 47; monomer(s): 1,4-bis(vinyldimethylsilyl)benzene [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2005,vol. 347,p. 1285 - 1294

6
[ 4519-17-9 ]
poly(1,4-arylene-silylene-vinylene); monomer: 1,4-bis(dimethylvinylsilyl)benzene [ No CAS ]

Reference： [1]Molecular Crystals and Liquid Crystals,2004,vol. 417,p. 115/[599]-125/[609]

7
[ 4519-17-9 ]
[ 6228-96-2 ]
[ 1007399-62-3 ]

Reference： [1]Journal of Organometallic Chemistry,2008,vol. 693,p. 235 - 240

8
[ 4519-17-9 ]
5,5-dimethyl-2-vinyl-1,3,2-dioxaborinane [ No CAS ]
C₁₇H₂₇BO₂Si₂ [ No CAS ]
C₁₇H₂₇BO₂Si₂ [ No CAS ]
[ 1228307-61-6 ]

Reference： [1]Journal of Organometallic Chemistry,2010,vol. 695,p. 1287 - 1292

9
[ 4519-17-9 ]
5,5-dimethyl-2-vinyl-1,3,2-dioxaborinane [ No CAS ]
[ 1228307-61-6 ]

Reference： [1]Journal of Organometallic Chemistry,2010,vol. 695,p. 1287 - 1292

10
[ 628-71-7 ]
[ 4519-17-9 ]
[ 1267749-83-6 ]