[ CAS No. 246047-72-3 ]

Name: 246047-72-3|(1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(phenylmethylene)(tricyclohexylphosphine)ruthenium|97%
Brand: Ambeed
SKU: A464512
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Quality Control of [ 246047-72-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 246047-72-3 ]

SDS Specification

Alternatived Products of [ 246047-72-3 ]

Product Details of [ 246047-72-3 ]

CAS No. :	246047-72-3	MDL No. :	MFCD03453237
Formula :	C₄₆H₆₅Cl₂N₂PRu	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCDPQMAOJARMTG-UHFFFAOYSA-L
M.W :	848.97 g/mol	Pubchem ID :	11147261
Synonyms :	1. Grubbs Catalyst 2nd generation

Calculated chemistry of [ 246047-72-3 ]

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	241.72
TPSA :	20.07 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) :	-2.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.17
Log Po/w (WLOGP) :	12.97
Log Po/w (MLOGP) :	9.22
Log Po/w (SILICOS-IT) :	7.04
Consensus Log Po/w :	8.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-13.26
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.64
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.61
Solubility :	0.0000000206 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.58

Safety of [ 246047-72-3 ]

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 246047-72-3 ]

* 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 [ 246047-72-3 ]
Downstream synthetic route of [ 246047-72-3 ]

[ 246047-72-3 ] Synthesis Path-Upstream 1~15

1
[ 173035-10-4 ]
[ 246047-72-3 ]

Yield	Reaction Conditions	Operation in experiment
75%	With potassium <i>tert</i>-butylate In hexane at 60℃; for 24 h; Schlenk technique	RuCl₂(═CHPh)(PCy₃)_s(phenylmethylene-bis(tricyclohexylphosphine) ruthenium dichloride, “catalyst (I)”) (6.00 g, 7.29 mmol, 1.0 eq.), IMesH₂.HCl salt prepared above (2 eq.), and potassium t-butoxide (2 eq.) were placed in a Schlenk flask. 60 mL of anhydrous degassed hexanes (Aldrich SureSeal bottle) were added. A vacuum was applied to further degas the reaction mixture, which was then heated to 60° C. for 24 hours. The suspension changed color from purple to orange-brown over the reaction time. After approximately 24 hr, the mixture was cooled to room temperature, and an excess of 1:1 isopropanol:water (180 mL) was added. The mixture was stirred rapidly in air for 30 min., then filtered using a medium porosity frit, and washed with isopropanol-water (3×100 mL) and hexanes (3×100 mL). The solids were dried in in vacuo, and the yield was approximately 75percent. ¹H NMR (CD₂Cl₂, 400 MHz) δ 19.16 (s, 1H), 7.37-7.05 (m, 9H), 3.88 (s, 4H), 2.56-0.15 (m, 51H); ³¹P NMR (CD₂Cl₂, 161.9 MHz) δ 31.41; HRMS (FAB) C₄₅H₆₅Cl₂N₂PRu [M⁺] 848.3306, found 848.3286.

Reference： [1] Journal of the American Chemical Society, 2003, vol. 125, # 9, p. 2546 - 2558
[2] Patent: US9403854, 2016, B2, . Location in patent: Page/Page column 43
[3] Organometallics, 2010, vol. 29, # 19, p. 4339 - 4345

2
[ 260054-47-5 ]
[ 246047-72-3 ]

Reference： [1] Organometallics, 2007, vol. 26, # 8, p. 2122 - 2124
[2] Journal of the American Chemical Society, 2003, vol. 125, # 9, p. 2546 - 2558

3
[ 173035-11-5 ]
[ 246047-72-3 ]

Reference： [1] Catalysis Science and Technology, 2018, vol. 8, # 6, p. 1535 - 1544

4
[ 782479-45-2 ]
[ 246047-72-3 ]

Reference： [1] Organometallics, 2007, vol. 26, # 8, p. 2122 - 2124

5
[ 2622-14-2 ]
[ 246047-72-3 ]

Reference： [1] Journal of the American Chemical Society, 2003, vol. 125, # 9, p. 2546 - 2558

6
[ 2622-14-2 ]
[ 246047-72-3 ]

Reference： [1] Patent: WO2018/38928, 2018, A1, . Location in patent: Paragraph 000150; 000151

7
[ 2622-14-2 ]
[ 246047-72-3 ]

Reference： [1] Organometallics, 2001, vol. 20, # 25, p. 5314 - 5318

8
[ 58656-04-5 ]
[ 246047-72-3 ]

Reference： [1] Journal of the American Chemical Society, 2010, vol. 132, # 8, p. 2784 - 2794

9
[ 292638-84-7 ]
[ 246047-72-3 ]

Reference： [1] Chemical Communications, 2008, # 24, p. 2726 - 2740
[2] Chemical Communications, 2008, # 24, p. 2726 - 2740

10
[ 88-05-1 ]
[ 246047-72-3 ]

Reference： [1] Patent: US9403854, 2016, B2,

11
[ 56222-36-7 ]
[ 246047-72-3 ]

Reference： [1] Patent: US9403854, 2016, B2,

12
[ 258278-23-8 ]
[ 246047-72-3 ]

Reference： [1] Patent: US9403854, 2016, B2,

13
[ 173035-10-4 ]
[ 246047-72-3 ]

Reference： [1] Chemical Communications, 2018, vol. 54, # 34, p. 4306 - 4309

14
[ 2622-14-2 ]
[ 246047-72-3 ]

Reference： [1] Organometallics, 2010, vol. 29, # 1, p. 250 - 256

15
[ 2622-14-2 ]
[ 246047-72-3 ]

Reference： [1] Organometallics, 2010, vol. 29, # 1, p. 250 - 256

[ 246047-72-3 ] Synthesis Path-Downstream 1~17

1
[ 246047-72-3 ]
[ 1122-58-3 ]
(IMesH₂)(C₇H₁₀N₂)2(Cl)2Ru=CHPh [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	In toluene at 20 - 25℃; for 12h;	Polymerization Example. Synthesis of (IMesH2)(C7H10N2)2(Cl)2Ru=CHPh Complex 1 (2.0 grams) was dissolved in toluene (10 mL), and 4-dimethylaminopyridine (1.18 grams, 4 mol equivalents) was added. The reaction flask was purged with argon and the reaction mixture was stirred for approximately 12 hours at about 20 C. to about 25 C. during which time a color change from dark purple to light green was observed. The reaction mixture was transferred into 75 mL of cold (about 0 C.) pentane, and a light green solid precipitated. The precipitate was filtered, washed with 420 mL of cold pentane, and dried under vacuum to afford (IMesH2)(C7H10N2)2(Cl)2Ru-CHPh 10 as a light green powder (1.9 gram, 99% yield). [00127] 1H NMR (500 MHz, CD2Cl2): d19.10 (s, 1H, CHPh), 8.18 (d, 2H, pyridine CH, JHH=6.5 Hz), 7.64 (d, 2H, ortho CH, JHH=7.5 Hz), 7.48 (t, 11H, para CH, JHH=7.0 Hz), 7.38 (d, 2H, pyridine CH, JHH=6.5 Hz), 7.08 (t, 2H, meta CH, JHH=7.5 Hz), 7.00 (br. s, 2H, Mes CH), 6.77 (br. s, 2H, Mes CH), 6.49 (d, 2H, pyridine CH, JHH=6.0 Hz), 6.15 (d, 2H, pyridine CH, JHH=7.0 Hz), 4.07 (br. d, 4H, NCH2CH2N), 2.98 (s, 6H, pyridine CH3), 2.88 (s, 6H, pyridine CH3), 2.61-2.21 (multiple peaks, 18H, Mes CH3).
87%	In neat (no solvent) for 0.333333h; Milling;

Reference： [1]Current Patent Assignee: MATERIAL SUPPLY INC - US6759537, 2004, B2 Location in patent: Page column 34
[2]Mukherjee, Nirmalya; Marczyk, Anna; Szczepaniak, Grzegorz; Sytniczuk, Adrian; Kajetanowicz, Anna; Grela, Karol [ChemCatChem, 2019, vol. 11, # 21, p. 5362 - 5369]

2
[ 246047-72-3 ]
[ 119-91-5 ]
(IMesH₂)(C₁₈H₁₂N₂)2(Cl)2Ru=CHPh [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	In toluene at 20 - 25℃; for 12h;	Synthesis of (IMesH2)(C18H12N2)2(Cl)2Ru=CHPh Complex 1 (2.0 grams) was dissolved in toluene (10 mL), and 2,2'-biquinoline (1.21 grams, 2 mol equivalents) was added. The reaction flask was purged with argon and the reaction mixture was stirred for approximately 12 hours at about 20 C. to about 25 C. during which time a slight color change from dark purple to brown-purple was observed. The reaction mixture was transferred into 75 mL of cold (about 0 C.) pentane, and a brown-purple solid precipitated. The precipitate was filtered, washed with 420 mL of cold pentane, and dried under vacuum to afford (IMesH2)(C18H12N2)2(Cl)2Ru-CHPh 14 as a brown-purple powder (1.8 gram, 93% yield).

Reference： [1]Current Patent Assignee: MATERIAL SUPPLY INC - US6759537, 2004, B2 Location in patent: Page column 35

3
[ 246047-72-3 ]
[ 2456-81-7 ]
(IMesH₂)(C₉H₁₂N₂)2(Cl)2Ru=CHP [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	at 20 - 25℃; for 12h;	Complex 1 (2.0 grams) was dissolved in toluene (10 mL), and 4-pyrrolidinopyridine (1.40 grams, 4 mol equivalents) was added. The reaction flask was purged with argon and the reaction mixture was stirred for approximately 12 hours at about 20° C. to about 25° C. during which time a color change from dark purple to light green was observed. The reaction mixture was transferred into 75 mL of cold (about 0° C.) pentane, and a light green solid precipitated. The precipitate was filtered, washed with 4.x.20 mL of cold pentane, and dried under vacuum to afford (IMesH2)(C9H12N2)2(Cl)2RuCHPh 7 as a light green powder (1.9 gram, 93percent yield). [00117] 1H NMR (300 MHz, CD2Cl2): delta19.05 (s, 1H, CHPh), 8.31 (d, 2H, pyridine CH, JHH=6.6 Hz), 7.63 (d, 2H, ortho CH, JHH=8.4 Hz), 7.49 (t, 1H, para CH, JHH=7.4 Hz), 7.33 (d, 2H, pyridine CH, JHH=6.9 Hz), 7.10 (t, 2H, meta CH, JHH=8.0 Hz), 7.03 (br. s, 2H, Mes CH), 6.78 (br. s, 2H, Mes CH), 6.36 (d, 2H, pyridine CH, JHH=6.3 Hz), 6.05 (d, 2H, pyridine CH, JHH=6.9 Hz), 4.08 (br. d, 4H, NCH2CH2N), 3.30 (m, 4H, pyrrolidine CH2), 3.19 (m, 4H, pyrrolidine CH2), 2.61-2.22 (multiple peaks, 18H, Mes CH3), 2.02 (m, 4H, pyrrolidine CH2), 1.94 (m, 4H, pyrrolidine CH2).

Reference： [1]Patent: US6759537,2004,B2 .Location in patent: Page column 32-33

4
[ 172222-30-9 ]
[ 173035-10-4 ]
[ 246047-72-3 ]

Reference： [1]Organometallics,2002,vol. 21,p. 442 - 444

5
[ 172222-30-9 ]
N,N'-dimesityl-4,5-dihydro-1H-imidazolium tetrafluoroborate [ No CAS ]
[ 246047-72-3 ]

Reference： [1]Organometallics,2002,vol. 21,p. 442 - 444

6
Grubbs catalyst first generation [ No CAS ]
[ 173035-10-4 ]
[ 246047-72-3 ]

Yield	Reaction Conditions	Operation in experiment
75%	With potassium tert-butylate; In hexane; at 60℃; for 24h;Schlenk technique;	RuCl2(?CHPh)(PCy3)s (phenylmethylene-bis(tricyclohexylphosphine) ruthenium dichloride, ?catalyst (I)?) (6.00 g, 7.29 mmol, 1.0 eq.), IMesH2.HCl salt prepared above (2 eq.), and potassium t-butoxide (2 eq.) were placed in a Schlenk flask. 60 mL of anhydrous degassed hexanes (Aldrich SureSeal bottle) were added. A vacuum was applied to further degas the reaction mixture, which was then heated to 60 C. for 24 hours. The suspension changed color from purple to orange-brown over the reaction time. After approximately 24 hr, the mixture was cooled to room temperature, and an excess of 1:1 isopropanol:water (180 mL) was added. The mixture was stirred rapidly in air for 30 min., then filtered using a medium porosity frit, and washed with isopropanol-water (3×100 mL) and hexanes (3×100 mL). The solids were dried in in vacuo, and the yield was approximately 75%. 1H NMR (CD2Cl2, 400 MHz) delta 19.16 (s, 1H), 7.37-7.05 (m, 9H), 3.88 (s, 4H), 2.56-0.15 (m, 51H); 31P NMR (CD2Cl2, 161.9 MHz) delta 31.41; HRMS (FAB) C45H65Cl2N2PRu [M+] 848.3306, found 848.3286.

Reference： [1]Journal of the American Chemical Society,2003,vol. 125,p. 2546 - 2558
[2]Patent: US9403854,2016,B2 .Location in patent: Page/Page column 43
[3]Organometallics,2010,vol. 29,p. 4339 - 4345

7
[ 246047-72-3 ]
[ 67191-35-9 ]
[ 301224-40-8 ]

Reference： [1]Journal of the American Chemical Society,2000,vol. 122,p. 8168 - 8179

8
[ 172222-30-9 ]
1,3-bis(2,4,6-trimethylphenyl)4,5-dihydroimidazolium [ No CAS ]
[ 246047-72-3 ]

Reference： [1]Chemical Communications,2005,p. 5417 - 5419

9
[ 246047-72-3 ]
[ 67191-35-9 ]
[ 301224-40-8 ]

Reference： [1]Chemical Communications,2005,p. 5417 - 5419

10
[ 246047-72-3 ]
[ 918870-83-4 ]
C₃₃H₄₀Cl₂N₂O₃Ru [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With copper(l) chloride; In dichloromethane; at 20℃; for 0.5h;	Ru complex (H2IMES)(PCy3)Cl2Ru=CHPh (1b, 450mg, 0.5mmol) and CuCl (135 mg, 1.25mmol, 2.5 eq) were added into a round-bottom flask under an Ar and dissolved in DCM (5.0 ml), and complex ligand (6g, 0.5mmol, 1.0 eq) dissolved in DCM (1.0 ml) was added into the solution. The synthetic procedure is the same as in Example 4. 197mg of green solid product 7g was obtained after complexation and purification (yield: 56%, purity: 98%). 1HNMR (300 MHz, CDCl3): delta = 16.45 (s, 1H, Ru=CH), 8.20 (dd, J = 2.2, 8.8 Hz, 1H), 7.63 (d, J = 2.2 Hz, 1H), 7.09 (s, 4H), 6.84 (d, J = 8.8 Hz, 1H), 4.97-4.93 (m, 1H, OCHMe2), 4.20 (s, 4H), 3.90 (s, 3H), 2.47 (s,12H), 2.43 (s, 6H), 1.29 (d, J = 6.2 Hz, 6H).

Reference： [1]Patent: EP1905777,2008,A1 .Location in patent: Page/Page column 16

11
RuCl₂(sIMes)(CHPh)(pyridine)2 [ No CAS ]
[ 58656-04-5 ]
[ 246047-72-3 ]

Reference： [1]Journal of the American Chemical Society,2010,vol. 132,p. 2784 - 2794

12
[ 246047-72-3 ]
[ 67191-35-9 ]
[ 301224-40-8 ]

Yield	Reaction Conditions	Operation in experiment
	With copper(l) chloride; In dichloromethane; for 0.75h;Schlenk technique; Inert atmosphere; Reflux;	General procedure: The product was synthesized using in-situ generated Grubbs-Hoeyda 2nd generation catalyst.Therefore Grubbs 2nd generation catalyst (0.1 mmol, 0.02 equiv.) was dissolved in drydichloromethane (5 mL), 1-Isopropoxy-2-vinylbenzene (0.1 mmol, 0.02 equiv.) and copper(I)chloride(0.1 mmol, 0.02 equiv.) were added and the reaction mixture was stirred at reflux for 45 min until thecolour turned green. After cooling to room temperature VCP XX (5 mmol, 1 equiv.) and methylacrylate (30 mmol, 6 equiv.) were added and the reaction mixture was stirred at reflux for 16 h, afterwhich additional methyl acrylate (10 mmol, 2 equiv.) was added and stirred for another 7 h at reflux.The product was obtained via column chromatography on silica gel (5:1 petroleum ether/ethylacetate) as a white powder

Reference： [1]Organometallics,2010,vol. 29,p. 4339 - 4345
[2]Synlett,2014,vol. 25,p. 2316 - 2318

13
[ 246047-72-3 ]
[ 37988-38-8 ]
benzylidene-chloro(1,3-bis-(2,4,6-trimethylphenyl)-2-imidazolidinylidene)-[1-(2′-pyridinyl)-propane-2-olato]ruthenium [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A solution of lithium alcoholate (0.63 mmol, 0.090 g) in THF (5 mL) was added dropwise to a solution of 2 (0.55 mmol, 0.470 g) in THF (5-10 mL) under inert (Ar) and very dry conditions. The reaction was stirred at 30-40 C for 60 min with a colour change from brown to various shades of green. The progress of the reaction was monitored by TLC (Merck Silica gel 60 F254; eluent hexane-ethyl acetate = 1:2) to determine if the starting complex was being consumed. The reaction mixture was stirred until the TLC indicated that the starting complex was not present any more. After removing the solvent under vacuum the residue was dissolved in a minimal amount of toluene. The lithium chloride was then removed by filtration via a syringe filter and the solution concentrated to a volumeof ca. 1 mL. The complexes were obtained by adding 10-15 mL cold pentane onto the filtrate and placing it in the fridge for 8 h or by immediate sonification for 10 min resulting in the immediate formation of a precipitate. After removal of the pentane via syringe or filtration, the desired complex was washed with cold pentane to produce analytically pure microcrystalline powders.

Reference： [1]Molecules,2014,vol. 19,p. 5522 - 5537

14
[ 246047-72-3 ]
[ 533934-20-2 ]
[ 301224-40-8 ]

Yield	Reaction Conditions	Operation in experiment
85%	With copper(l) chloride; In dichloromethane; for 1.16667h;Inert atmosphere; Reflux;	To a dry 100 mL round-bottom flask containing a magnetic stirbar, under argon, was added 1.79 g (2.1 mmol, 1.0 equiv) [5], CuCl (521 mg, 5.28 mmol, 2.51 equiv), and 25 mL of anhydrous CH2Cl2. Ligand precursor [2] (403 mg, 2.1 mmol, 1.0 equiv) was added to the reddish solution in 20 mL of CH2Cl2 at room temperature. A reflux condenser was added and the mixture was heated for 70 minutes, under argon. The crude product was concentrated and loaded onto silica gel and eluted with 2:1 pentane:CH2Cl2 then 1:1 pentane:CH2Cl2 to remove a dark green band. The column was washed with CH2Cl2, then Et2O. The green and yellow bands were combined and concentrated under reduced pressure to yield a dark green solid. The solvents are removed under reduced pressure and the solid was crystallized from hexane to yield 1.07 g (1.70 mmol, 85%) of [6]. 1H NMR (300 MHz, CDCl3) delta: 16.56 (s, 1H, Ru=CHAr), 7.48 (m, 1H, aromatic CH), 7.07 (s, 4H, mesityl aromatic CH), 6.93 (dd, J=7.4 Hz, 1.6 Hz, 1H, aromatic CH), 6.85 (dd, J=7.4 Hz, 1H, aromatic CH), 6.79 (d, J=8.6 Hz, 1H, aromatic CH) 4.90 (septet, J=6.3 Hz, 1H, (CH3)2CHOAr), 4.18 (s, 4H, N(CH2)2N), 2.48 (s, 12H, mesityl o-CH3), 2.40 (s, 6H, mesityl p-CH3), 1.27 (d, J=5.9 Hz, 6H, (CH3)2CHOAr. 13C NMR (75 MHz, CDCl3) delta: 296.8 (q, J=61.5 Hz), 211.1, 152.0, 145.1, 145.09, 138.61, 129.4 (d, JNC 3.9 Hz), 129.3, 129.2, 122.6, 122.1, 122.8, 74.9 (d, JOC 10.7 Hz), 51.4, 30.9, 25.9, 21.01.

Reference： [1]Patent: US9504997,2016,B2 .Location in patent: Page/Page column 11

15
[ 246047-72-3 ]
[ 2622-14-2 ]
[ 809231-04-7 ]
C₅₂H₇₅ClN₃O₂PRu [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	In dichloromethane at 40℃; for 12h; Schlenk technique;	Synthesis of 8 General procedure: Schlenk flask (20mL) equipped with a magnetic stirring bar was charged under argon with [RuCl2(PCy3)(SIMes)(=CHPh)] (0.1g, 1.18×10-4mol), 6mL of CH2Cl2, (2.28×10-4mol) of tert-butyl 5-trifluoromethyl-2-vinylphenylcarbamate (or 5-methyl derivative) and 0.032g (1.18×10-4mol) of PCy3. The mixture was stirred at 40°C for 12h. After this time the solvent was evaporated and the residue was extracted with 3×5mL of pentane. The green solution was transferred via cannula to another Schlenk flask and evaporated to dryness. The complex was purified by column chromatography over silica gel (60 mesh) using n-hexane/ethyl acetate (25/1) as an eluent. Single crystal was obtained by slow evaporation from cold (0°C) pentane solution.

Reference： [1]Rogalski, Szymon; Żak, Patrycja; Pawluć, Piotr; Kubicki, Maciej; Pietraszuk, Cezary [Journal of Organometallic Chemistry, 2018, vol. 859, p. 1 - 9]

16
[ 246047-72-3 ]
C₁₄H₁₆F₃NO₂ [ No CAS ]
[ 2622-14-2 ]
C₅₂H₇₂ClF₃N₃O₂PRu [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	In dichloromethane at 40℃; for 12h; Schlenk technique;	Synthesis of 8 General procedure: Schlenk flask (20mL) equipped with a magnetic stirring bar was charged under argon with [RuCl2(PCy3)(SIMes)(=CHPh)] (0.1g, 1.18×10-4mol), 6mL of CH2Cl2, (2.28×10-4mol) of tert-butyl 5-trifluoromethyl-2-vinylphenylcarbamate (or 5-methyl derivative) and 0.032g (1.18×10-4mol) of PCy3. The mixture was stirred at 40°C for 12h. After this time the solvent was evaporated and the residue was extracted with 3×5mL of pentane. The green solution was transferred via cannula to another Schlenk flask and evaporated to dryness. The complex was purified by column chromatography over silica gel (60 mesh) using n-hexane/ethyl acetate (25/1) as an eluent. Single crystal was obtained by slow evaporation from cold (0°C) pentane solution.

Reference： [1]Rogalski, Szymon; Żak, Patrycja; Pawluć, Piotr; Kubicki, Maciej; Pietraszuk, Cezary [Journal of Organometallic Chemistry, 2018, vol. 859, p. 1 - 9]

17
[ 173035-10-4 ]
[ 246047-72-3 ]

Reference： [1]Chemical Communications,2018,vol. 54,p. 4306 - 4309

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P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 246047-72-3 ]

Quality Control of [ 246047-72-3 ]

Related Doc. of [ 246047-72-3 ]

Product Details of [ 246047-72-3 ]

Calculated chemistry of [ 246047-72-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 246047-72-3 ]

Application In Synthesis of [ 246047-72-3 ]

[ 246047-72-3 ] Synthesis Path-Upstream 1~15

[ 246047-72-3 ] Synthesis Path-Downstream 1~17

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry