[ CAS No. 1109-15-5 ] {[proInfo.proName]}

Name: 1109-15-5|Tris(perfluorophenyl)borane|97%
Brand: Ambeed
SKU: A118336
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Quality Control of [ 1109-15-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1109-15-5 ]

SDS Specification

Alternatived Products of [ 1109-15-5 ]

Product Details of [ 1109-15-5 ]

CAS No. :	1109-15-5	MDL No. :	MFCD00269813
Formula :	C₁₈BF₁₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBAJXDYVZBHCGT-UHFFFAOYSA-N
M.W :	511.98	Pubchem ID :	582056
Synonyms :

Calculated chemistry of [ 1109-15-5 ]

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	15.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.35
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.83
Log Po/w (WLOGP) :	10.59
Log Po/w (MLOGP) :	10.82
Log Po/w (SILICOS-IT) :	9.82
Consensus Log Po/w :	7.61

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.51
Solubility :	0.0000158 mg/ml ; 0.0000000308 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.64
Solubility :	0.000118 mg/ml ; 0.00000023 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.47
Solubility :	0.0000000017 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Safety of [ 1109-15-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1109-15-5 ]

* 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 [ 1109-15-5 ]

[ 1109-15-5 ] Synthesis Path-Downstream 1~88

1
[ 344-03-6 ]
[ 1109-15-5 ]
Li₂[1,4-(C₆F₅)3BC₆F₄B(C₆F₅)3] [ No CAS ]

Reference： [1]Macromolecules,2002,vol. 35,p. 1632 - 1637

2
[ 1109-15-5 ]
[ 10581-12-1 ]
C₂₀H₃BF₁₅O₂^(1-)*C₄H₁₂N⁽¹⁺⁾ [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,2006,vol. 84,p. 225 - 232

3
[ 1109-15-5 ]
[ 10581-12-1 ]
C₃₈H₃B₂F₃₀O₂^(1-)*C₄H₁₂N⁽¹⁺⁾ [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,2006,vol. 84,p. 225 - 232

4
[ 23897-15-6 ]
[ 1109-15-5 ]
[(C₆H₂Me₃)3PD][DB(C₆F₅)3] [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 1880 - 1881

5
[ 23897-15-6 ]
[ 1109-15-5 ]
[ 930301-82-9 ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 1880 - 1881

6
[ 10354-53-7 ]
bis(η3-2-methylallyl)nickel [ No CAS ]
[ 1109-15-5 ]
[ 109-66-0 ]
[N-phenyl-2-pyridinecarboxamidatotris(pentafluorophenyl)borate-κ2N,N](η3-methallyl)nickel*0.37(pentane) [ No CAS ]

Reference： [1]Organometallics,2001,vol. 20,p. 5425 - 5431

7
[ 2885-00-9 ]
[ 1109-15-5 ]
[ 182683-39-2 ]

Reference： [1]Inorganica Chimica Acta,2002,vol. 335,p. 43 - 51
[2]Inorganica Chimica Acta,2002,vol. 335,p. 43 - 51

8
[ 75-09-2 ]
[ 1109-15-5 ]
[ 10581-12-1 ]
((CH₃)4N)⁽¹⁺⁾*(B(C₆F₅)3CH₃COO)^(1-)*CH₂Cl₂=(CH₃)4N(B(C₆F₅)3CH₃COO)*CH₂Cl₂ [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,2006,vol. 84,p. 225 - 232

9
[ 1109-15-5 ]
[ 10581-12-1 ]
[ 894358-64-6 ]

Reference： [1]Canadian Journal of Chemistry,2006,vol. 84,p. 225 - 232

10
[ 23897-15-6 ]
[ 1109-15-5 ]
[ 16873-17-9 ]
[(C₆H₂Me₃)3PD][DB(C₆F₅)3] [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 1880 - 1881

11
[ 23897-15-6 ]
[ 1109-15-5 ]
[ 1333-74-0 ]
[ 930301-82-9 ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 1880 - 1881

12
[ 1109-15-5 ]
[ 224311-51-7 ]
[ 274-07-7 ]
[(C₆H₄O₂)BPt-Bu₂(2-C₆H₄-Ph)][HB(C₆F₅)3] [ No CAS ]

Reference： [1]Chemical Communications,2008,p. 4303 - 4305
[2]Chemical Communications,2008,p. 4303 - 4305

13
[ 1109-15-5 ]
[ 75-05-8 ]
[ 3060-50-2 ]
[H₃NCPh₂CO₂(tris(pentafluorophenyl)boron)]*2acetonitrile [ No CAS ]

Reference： [1]Inorganica Chimica Acta,2009,vol. 362,p. 509 - 514

14
[ 84680-95-5 ]
[ 1109-15-5 ]
[ 1144038-59-4 ]

Reference： [1]Chemical Communications,2009,p. 1118 - 1120

15
[ 97239-80-0 ]
[ 1109-15-5 ]
[ 1144038-61-8 ]

Reference： [1]Chemical Communications,2009,p. 1118 - 1120

16
[ 4731-65-1 ]
[ 1109-15-5 ]
(o-C₆H₄OMe)3P(C₆F₄)BF(C₆F₅)2 [ No CAS ]

Reference： [1]Dalton Transactions,2009,p. 1559 - 1570
[2]Dalton Transactions,2009,p. 1559 - 1570

17
[ 33421-36-2 ]
[ 1109-15-5 ]
2-(2-pyridinium)phenolyl tris(pentafluorophenyl)borate [ No CAS ]

Reference： [1]Journal of Organometallic Chemistry,2009,vol. 694,p. 1922 - 1928
[2]Journal of Organometallic Chemistry,2009,vol. 694,p. 1922 - 1928

18
[ 1109-15-5 ]
[ 22034-13-5 ]
[ 1176202-74-6 ]

Yield	Reaction Conditions	Operation in experiment
85%	In dichloromethane; at 20℃; for 0.5h;	To a clear solution of B(C6F5)3 (0.050 g, 0.098 mmol) in CH2Cl2 (5 mL) was added a colorless solution of <strong>[22034-13-5]4-bromo-benzo[2,1,3]thiadiazole</strong> (0.021 mg, 0.098 mmol) in CH2Cl2 (5 mL). The resulting yellow solution was allowed to stir for 30 minutes at room temperature. The solvent was removed in vacuo and the resulting solid washed with pentanes (2.x.10 mL) and dried under vacuum for 1 hour. The product was collected as a faint yellow solid. Recovered yield, 60 mg (85percent). Crystal's suitable for X-ray diffraction were grown via slow diffusion of pentane into a concentrated solution of 4 in CH2Cl2. Upon addition of excess B(C6F5)3 (3 equivalents total) to 4, no change in the 1H or 19F spectrum was observed from 25 to -50° C. 1H NMR (CD2Cl2): delta 8.02 (d, 3JH-H=8 Hz, 1H, benzothiadiazole-p-CH), 7.71 (dd, 3JH-H=8 Hz, 3JH-H=8 Hz, 1H, benzothiadiazole-m-CH), 7.50 (d, 3JH-H=8 Hz, 1H, benzothiadiazole-o-CH). {1H} NMR (CD2Cl2): delta -5.5 (bs). 13C{1H} NMR (CD2Cl2, -50° C.) partial: 152.79, (s, quaternary), 149.22 (s, quaternary), 148.90 (dm, 1JC-F=250 Hz, CF), 148.22 (dm, 1JC-F=250 Hz, CF), 146.55 (dm, 1JC-F=245 Hz, CF), 141.73 (dm, 1JC-F=245 Hz, CF), 140.85 (dm, 1JC-F=250 Hz, CF), 138.99 (dm, 1JC-F=240 Hz, CF), 137.05 (dm, 1JC-F=245 Hz, CF), 136.74 (s, benzothiadiazole-m-CH), 134.01 (s, benzothiadiazole-p-CH), 131.90 (dm, 1JC-F=250 Hz, CF), 117.22 (quaternary), 116.05 (s, benzothiadiazole-o-CH). 19F NMR (CD2Cl2): delta -125.2 (br, 1F, ortho-C6F5), -131.0 (br, 3F, ortho-C6F5), -135.2 (br, 1F, ortho-C6F5), -137.2 (br, 1F, ortho-C6F5), -154.5 (s, 1F, para-C6F5), -156.5 (br, 2F, para-C6F5), -161.6 (br, 2F, meta-C6F5), 163.8 (br, 4F, meta-C6F5). 19F NMR (CD2Cl2, -50° C.): delta -125.17 (m, 1F, 3JF-F=22 Hz, ortho-C6F5), -130.58 (m, 1F, 3JF-F=21 Hz, ortho-C6F5), -131.42 (m, 2F, 3JF-F=24 Hz, ortho-C6F5), -134.13 (m, 1F, 3JF-F=24 Hz, ortho-C6F5), -137.58 (m, 1F, 3JF-F=24 Hz, ortho-C6F5), -153.99 (m, 1F, 3JF-F=20 Hz, para-C6F5), -155.31 (m, 1F, 3JF-F=20 Hz, para-C6F5), -157.27 (m, 1F, 3JF-F=22 Hz, para-C6F5), -161.28 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -162.91 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -162.74 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -163.33 (m, 1F, 3JF-F=20 Hz, meta-C6F5), -163.77 (m, 1F, 3JF-F=22 Hz, meta-C6F5), -164.03 (m, 1F, 3JF-F=22 Hz, meta-C6F5). UV-vis: lambdamax=355 nm. X-Ray: C24H3B1Br1F15N2S1. Space Group=P-1. Cell: a=10.82(15) , b=11.82(18) , c=12.36(18) , alpha=63.7(3)°, beta=75.1(3)°, gamma=84.1(4)°, V=1369(35) 3. R=0.0432percent, Rw=0.1132percent. GOF=1.027.

Reference： [1]Journal of the American Chemical Society,2009,vol. 131,p. 10802 - 10803
[2]Patent: US2011/28656,2011,A1 .Location in patent: Page/Page column 7
[3]Journal of the American Chemical Society,2009,vol. 131,p. 10802 - 10803

19
[ 944412-01-5 ]
[ 67191-35-9 ]
[ 1109-15-5 ]
C₁₈BClF₁₅^(1-)*C₂₀H₃₆P⁽¹⁺⁾ [ No CAS ]
C₁₈BClF₁₅^(1-)*C₂₉H₄₆OP⁽¹⁺⁾ [ No CAS ]