172222-30-9|Benzylidenebis(tricyclohexylphosphine)dichlororuthenium| Ambeed

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Structure of Grubbs Catalyst Gen.1
CAS No.: 172222-30-9

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Quality Control of [ 172222-30-9 ] Purity: 98% SDS Specification

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Product Details of [ 172222-30-9 ]

CAS No. :	172222-30-9
Formula :	C₄₃H₇₂Cl₂P₂Ru
M.W :	822.96
SMILES Code :	[Cl-][Ru+4]([Cl-])([P](C1CCCCC1)(C2CCCCC2)C3CCCCC3)([P](C4CCCCC4)(C5CCCCC5)C6CCCCC6)=[CH-2]C7=CC=CC=C7
MDL No. :	MFCD01090946

Safety of [ 172222-30-9 ]

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

Computational Chemistry of [ 172222-30-9 ] Show Less

Physicochemical Properties

Num. heavy atoms	48
Num. arom. heavy atoms	6
Fraction Csp3	0.84
Num. rotatable bonds	7
Num. H-bond acceptors	0.0
Num. H-bond donors	0.0
Molar Refractivity	223.86
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	27.18 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	13.63
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	15.7
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	10.34
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	5.8
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	9.09

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-13.16
Solubility	0.0000000001 mg/ml ; 0.0 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Insoluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-14.27
Solubility	0.0 mg/ml ; 0.0 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Insoluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-4.3
Solubility	0.0415 mg/ml ; 0.0000505 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	Low
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	Yes
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-1.64 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	2.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	1.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.17

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	6.72

Application In Synthesis of [ 172222-30-9 ]

* 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 [ 172222-30-9 ]

[ 172222-30-9 ] Synthesis Path-Downstream 1~35

1
[ 172222-30-9 ]
[ 548490-77-3 ]
C₃₇H₆₆Cl₂NO₃P₂Ru [ No CAS ]
C₄₃H₇₅Cl₂NO₃P₂Ru [ No CAS ]
[ 2622-14-2 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane-d2; at 20℃; for 2h;NMR tube;Reactivity;	In a dry box, a Teflon-sealed n.m.r. tube was charged with (2S)-methyl 2-N-acetylaminopenta-2,4-dienoate 57 (10.8 mg, 63.9 mumol), Grubbs' catalyst (50.7 mg, 61.6 mumol) and degassed deuterated DCM (CD2Cl2, 0.8 mL) at room temperature. The n.m.r. tube was shaken gently and reaction progress was monitored by 1H and 31P n.m.r. spectroscopy. Compounds were identified by the following diagnostic resonances: 1H n.m.r. (300 MHz, CD2Cl2): After 15 min: Grubbs' catalyst: delta 8.61 (d, J=7.6 Hz, 2H, ortho-Arom CH), 20.05 (s, 1H, [Ru]CHPh); Ruthenium-dienamide complex 73: delta 7.96 (d, J=11.0 Hz, 1H, [Ru]CHCH), 20.11 (d, J=11.0 Hz, 1H, [Ru]CH); Ruthenium-dienamide chelate 74 (trace): delta 15.20 (d, J=4.2 Hz, 1H, [Ru]CH); Ratio of ruthenium complexes [Ru]CHPh: 73: 74=1.0:1.0:<0.1. After 60 min: Grubbs' catalyst: delta 8.45 (d, J=7.6 Hz, 2H, ortho-Arom CH), 20.04 (s, 1H, [Ru]CHPh); Ruthenium-dienamide complex 73: delta 7.96 (d, J=11.0 Hz, 1H, [Ru]CH=CH), 20.10 (d, J=11.0 Hz, 1H, [Ru]CH); Ruthenium-dienamide chelate 74: delta 6.73 (d, J=3.0 Hz, 1H, [Ru]CHCH), 15.19 (d, J=4.2 Hz, 1H, [Ru]CH); Ratio of ruthenium complexes [Ru]CHPh: 73: 74=3:1:1. After 120 min (no change after 18 h): Ruthenium-dienamide chelate 74: delta 6.71 (d, J=3.0 Hz, 1H, [Ru]CHCH), 15.19 (d, J=4.0 Hz, 1H, [Ru]CH). 31P n.m.r. (300 MHz, CDCl3): delta Ruthenium-dienamide chelate 74: 35.0; Grubbs' catalyst: 37.0; Ruthenium-dienamide complex 73: 38.8; Tricyclohexylphosphine oxide: 46.5.

References: [1]Patent: US2007/197429,2007,A1 .Location in patent: Page/Page column 64; 17.

2
C₃₁H₄₅N₂⁽¹⁺⁾*Cl^(1-) [ No CAS ]
[ 172222-30-9 ]
C₅₆H₈₃Cl₂N₂PRu [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25%	With KOt-Bu(F6); In benzene-d6; at 20℃; for 2.5h;	In a glove box, NHC ligand precursor 23 (162 mg, .34 mmol), ruthenium precursor 5 (150 mg, .27 mmol) and KOt-Bu(Fe) (74 mg, .34 mmol) were combined in C6D6 and stirred at RT for 2.5 hours. The flask was sealed, removed from the glove box and the reaction was concentrated and purified by flash column chromatography (2.5percent - > 5percent Et2psi/Pent) to yield a brown oil. The brown oil was lyophilized from benzene <n="38"/>to give 25 as a brown solid (66 mg, 25percent). 1H NMR (300 MHz3 CDCl3) delta 20.07 (d, J = 10.5 Hz, IH)3 8.03 (br, 2H), 7.60 (t, 1.8 Hz, IH), 6.86-6.81 (ra, 2H), 6.51 - 6.47 (m, IH), 1.81 - 1.07 (m).

References: [1]Patent: WO2007/75427,2007,A1 .Location in patent: Page/Page column 36-37.

3
[ 172222-30-9 ]
[ 1000205-32-2 ]
[RuCl₂(tricyclohexylphosphine)((4-chloro-2-trifluoromethyl-8-quinolinyl)methylene)] [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
17%	With copper(l) chloride; In dichloromethane; at 30℃; for 1.5h;	A suspension of 3.07 g (3.73 mmol) of [RuCl2(PCy3)2(phenylmethylene)] (commercial available from Sigma-Aldrich Inc., St. Louis, USA), 380 mg (3.84 mmol) copper chloride and 1.06 g (4.10 mmol) 4-chloro-2-trifluoromethyl-8-vinyl-quinoline in 135 ml methylene chloride was stirred at 300C for 90 min. The reaction mixture was evaporated to dryness and the isolated crude product purified by silica gel chromatography (hexane / ethyl acetat 2:1) and finally digested in 50 ml pentane at room temperature for 30 min to yield 429 mg (17percent) of the title compound as dark green crystals. MS: 697.0 (M+). 31P-NMR (121 MHz, C6D6): 54.2 ppm. 1H-NMR (300 MHz, C6D6): 1.18-2.35 (m, 30H); 2.60 (q, J=12.0Hz, 3H); 6.82 (t, J=6.0Hz, IH); 7.01 (d, J=3.0Hz, IH); 7.55 (d, J= 6.0Hz, IH); 7.89 (d, J=6.0Hz, IH); 17.80-17.90 (m, IH).

References: [1]Patent: WO2008/644,2008,A1 .Location in patent: Page/Page column 14.

4
[ 172222-30-9 ]
vinyl polystyrene [ No CAS ]
polystyrene; rhutenated [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; for 8h;	This example shows the synthesis of a polystyrene copolymer comprising the Ti(NMe2)2(mnpm) catalyst. The synthesis involved two steps (1) the synthesis of vinyl polystyrene comprising Ru(PCy3)2Cl2 (ruthenated polystyrene) as an intermediate per Roberts et al., Organic Letts. 67: 1083-1086 (1999) and using the intermediate to make the polystyrene copolymer comprising the Ti(NMe2)2(mnpm). [0103] In the first step, in an inert atmosphere dry box under purified N2, to a suspension of 1.0131 g vinyl polystyrene (Novabiochem, 1.22.x.10-3 moles) in about 10 mL of CH2Cl2 in a vial was added a solution of 0.0798 g Cl2Ru(PCy3)2(CHPh) in about 2 mL CH2Cl2 (9.70.x.10-5 moles, 7.95percent mole). The solution was stirred for about 8 hours and the resulting purple-brown solid was collected on a fritted funnel. The solid was washed well with CH2Cl2 and placed back into a vial and suspended in about 12 mL CH2Cl2. [0104] In the second step, to the solid from above was added a solution of 0.6796 g norborene (7.22.x.10-3 moles) and 0.0655 g Ti(NMe2)2(mnpm) (1.59.x.10-4 moles, 47:1 norbornene: Ti(NMe2)2(mnpm). The solution and solid was stirred overnight, then filtered, washed twice with CH2Cl2 (30 mL each wash), washed twice with ether (30 mL each wash), washed twice with pentene (30 mL each wash), and dried in vacuo. The yield was 1.631 g (92.8percent mass conversion). The Ti(NMe3) 2 (mnpm) loading was 1.54.x.10 4 mole Ti in 1.631 g of polymer (9.44.x.10-5 mole/g).

References: [1]Patent: US2004/110983,2004,A1 .Location in patent: Page 12.

5
[ 172222-30-9 ]
[ 69010-95-3 ]
C₄₉H₇₁F₅OP₂Ru [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	In toluene; benzene; at 20℃; for 3h;	Treatment of compound 1 a (Figure 1) with TlOC6F5 effected quantitative conversion to four-coordinate alkylidyne compound 4c (Figure 1, Scheme 2) within 3 hours at room temperature. The reaction is carried out under N2 at room temperature using standard Schlenk or drybox techniques and dry, oxygen-free solvents. Addition of TlOC6F5 (566 mg, 1.46 mmol) in 7 mL toluene to a purple solution of RuCl2(CHPh)(PCy3) 2 (600 mg, 0.73 mmol) in 7 mL benzene resulted in quantitative reaction (as judged by NMR analysis) within 3 h, accompanied by a colour change to dark green. The suspension was filtered through Celite.(TM). and the filtrate concentrated to dryness. On redissolving the residue in cold (-35°C) ether, a green powder of 4c slowly deposited. This was filtered off and washed with cold ether. Yield 395 mg (56percent); isolated yields are limited by high solubility in ether. Characterization data :1H NMR (C6D6,298K) delta 7. 68 (d, 2H, JHH = 7.6 Hz, Ph o- CH), 6.97 (t, 1H, JHH = 7.5, Ph p-CH), 6.75 (t, 2H, JHH = 7.9, Ph m-CH), 2.23-2.18 (m, 8H, Cy), 1.94-1.54 (m, 36H, Cy), 1.30-1.15 (m, 8H, Cy), 1.08-0.90 (m, 8H, Cy). 31P {1H} NMR (C6D6,298K) delta 42.59 (s). 13C {1H} NMR (C6D6, 298K) delta 250.2 (RuCPh, located by HMBC), 153-125 (CF, CH), 35.6-26.6 (CH2). 19F {1H} NMR (C6D6, 298K) delta -90. 27 (dd, 2F, JFF = 11.3, 22.6 Hz), -93.35 (t, 2F, JFF = 22.1 Hz), -106.73 to-106.98 (m, 1F). Anal. Calcd. for C49H71F5OP2Ru : C, 63.00 ; H, 7.66percent. Found: C, 62.74 ; H, 8.12percent. Crystals deposited from benzene solution. The complex was isolated as a green, air-stable, ether-soluble powder; yields were limited to ca. 60percent by its high solubility. The approximately square planar molecular structure (Figure 2) closely resembles that reported for compound 4b (Ref. 11). Formation of compound 4c despite the acidity of the perfluorophenol coproduct implies a powerful driving force for the reaction. Modelling studies point towards steric crowding within the five-coordinate intermediate (cf. Compound 3, see Figure 1), sufficient to promote interaction between the alkylidene proton and the phenoxide oxygen. This is ultimately relieved by elimination of perfluoroalcohol. Failure to observe the corresponding reaction for the t-butoxide system (Ref. 11,12) despite the thermodynamically more favourable liberation of t-butanol, is consistent with prohibition of the alkylidene-alkoxide interaction by the bulk of the t-butyl substituent. Relief of steric pressure can then only be accommodated by phosphine loss.

References: [1]Patent: WO2005/12315,2005,A1 .Location in patent: Page/Page column 21-22; Sheet 1.

6
[ 172222-30-9 ]
C₄₂H₃₈O₂P⁽¹⁺⁾*F₆P^(1-) [ No CAS ]
C₇₇H₁₀₂Cl₂O₂P₃Ru⁽¹⁺⁾*F₆P^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	With copper(l) chloride; In dichloromethane; for 2h;Heating / reflux;	A mixture of phosphonium (14) (225 mg, 0.30 mmol, 1.0 equiv), Grubbs first generation catalyst (Cl2Ru(PCy3)=CHPh) (305 mg, 0.36 mmol, 1.2 equiv), CuCl (27 mg, 0.27,0.9 equiv) and CH2Cl2 (15 mL, 0.02 M) were heated under reflux for 2 h under argon. The mixture was concentred under reduced pressure. The crude product was diluted with CH2C12 (2.5 ml) and was precipitated with EtzO (20 mL). This operation was repeated four times to afford pure catalyst (10) (350 mg, 97percent) as a solid green foam, has been characterized has follows: 1H NMR (400 MHz, CDCl3) 817.38 (d, J = 4.5 Hz, 1H), 7.95 (dd, J = 3.1,8.4 Hz, 2H), 7.89-7.85 (m, 3H), 7.78-7.74 (m, 6H), 7.71-7.87 (m, 10H), 7.58 (d, J = 8.2 Hz, 2H), 7.33 (d, J = 2.9 Hz, 1H), 7.28 (dd, J = 2.9, 8.9 Hz, 1 H), 6.99 (d, J = 8.9 Hz, 1 H), 5.19 (sept, J = 6.1 Hz, 1H), 5.16 (s, 2H), 2.33 (br q, J = 12.1 Hz, 3H), 2.12-2.07 (m, 6H), 1.92-1.81 (m, 12H), 1.77 (d, J = 6.1 Hz, 6H), 1.73-1.68 (m, 3H), 1.29-1.25 (m, 9H). 13C NMR (100 MHz, CDC13) # 278.6 (s), 154.0 (s), 147.5 (d, J= 2.8 Hz), 147.1 (s), 143.9 (s), 138.0 (s), 137.6 (s), 135.4 (d, J= 3.1 Hz), 134.7 (d, J= 10.5 Hz), 134.1 (d, J = 10.2 Hz), 130.5 (d, J = 12.8 Hz), 128.8 (d, J = 13.1 Hz), 128.0 (s), 127.5 (s), 117.3 (d, J = 89.0 Hz), 116.1 (s), 115.4 (d, J = 90.6 Hz), 113.7 (s), 75.3 (s), 70.2 (s), 35.3 (d, J= 24.7 Hz), 29.9 (s), 27.5 (d, J= 10.3 Hz), 26.1 (s), 21.8 (s). 31P (162 MHZ, CDC13) 8 58.7, 23.1, -143,9 (sept, J = 713 Hz)..

References: [1]Patent: WO2005/97812,2005,A1 .Location in patent: Page/Page column 38-39.

7
[ 172222-30-9 ]
[ 67191-35-9 ]
[ 203714-71-0 ]

Yield	Reaction Conditions	Operation in experiment
	With copper(l) chloride;	EXAMPLE 1 Metathesis by Ethenolysis of Methyl Oleate Catalyzed by a Type 3 Complex (FIG. 1) in an Ionic Liquid; 1 ml of 3-butyl-1,2-dimethylimidazolium bis-triflylamide with formula [BMMI]+[N(CF3SO2)2]- pre-dried overnight at 80° C., 148 mg of methyl oleate (source: Fluka, with a purity higher than 98percent) and 15 mg of the complex with formula Cl2Ru(CH-o-O-iPrC6H4)PCy3 (synthesized by reacting the 1st generation Grubbs complex with formula Cl2Ru(CHC6H5)(PCy3)2 with 1-isopropoxy-2-vinylbenzene in the presence of CuCl), this corresponding to 5percent molar of catalyst with respect to methyl oleate, were introduced, in an inert atmosphere of argon, into an autoclave reactor provided with an agitation system and a pressure sensor. The autoclave was then placed under vacuum and pressurized to obtain a pressure of 10 bars (1 MPa) of ethylene (origin: Alphagas, quality N25). The temperature was kept constant at 20° C. The medium was stirred at ambient temperature for 2 hours, then the excess ethylene was slowly purged by returning to atmosphere pressure at a temperature not exceeding 20° C. and the autoclave was again placed under an atmosphere of argon. The products were separated from the ionic liquid by adding 2 to 3 ml of heptane distilled over CaH2 and degassed. An aliquot (100 mul) of the extracted solution was passed through a short silica column (2 cm) eluted with diethyl ether. It was analyzed by gas phase chromatography (ZB-1 column, 100percent dimethylpolysiloxane, 30 metres, helium vector gas 2 ml/min, temperature programming: 60° C. then 5° C./min to 220° C.) coupled to a mass spectrometer. The methyl oleate conversion was 95percent. It was calculated using decane as an internal reference. The reaction products were composed of 1-decene (fraction A) and methyl decenoate (fraction B). The presence of 1-decene isomers was not detected. Homo-metathesis products were present in trace amounts and could not be quantified.

References: [1]Patent: US2007/179307,2007,A1 .Location in patent: Page/Page column 3-4.

8
[ 172222-30-9 ]
[ 85807-85-8 ]
first generation Grubbs catalyst [ No CAS ]
((C₆H₁₁)3P)2RuCl₂(CHCH₂OSi(CH₃)2C(CH₃)3) [ No CAS ]

References: [1]Journal of the American Chemical Society,2000,vol. 122,p. 58 - 71.

9
[ 172222-30-9 ]
[ 132835-15-5 ]
((C₆H₁₁)3P)2RuCl₂(CHCH₂OSi(CH₃)2C(CH₃)3) [ No CAS ]

References: [1]Journal of the American Chemical Society,2000,vol. 122,p. 58 - 71.

10
[ 172222-30-9 ]
[ 111-81-9 ]
first generation Grubbs catalyst [ No CAS ]
((C₆H₁₁)3P)2RuCl₂(CH(CH₂)8CO₂CH₃) [ No CAS ]

References: [1]Journal of the American Chemical Society,2000,vol. 122,p. 58 - 71.

11
[ 292638-84-7 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]
[ 172222-30-9 ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

12
[ 172222-30-9 ]
[ 67191-35-9 ]
RuCl₂(P(C₆H₁₁)3)CHC₆H₄OC(CH₃)2 [ No CAS ]

References: [1]Journal of the American Chemical Society,1998,vol. 120,p. 2343 - 2351.

13
[ 172222-30-9 ]
[ 5356-85-4 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

14
[ 172222-30-9 ]
[ 5356-85-4 ]
(CHSi(CH₃)(OSi(CH₃)3)2)(P(C₆H₁₁)3)2RuCl₂ [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

15
[ 172222-30-9 ]
CH₃OCH₂CH₂*99OCH₂CH₂*OCH₂CH₂OC(O)CH₂CH₂CO₂C₆H₃(OCH(CH₃)2)CHCH₂ [ No CAS ]
CH₃OCH₂CH₂*99OCH₂CH₂*OCH₂CH₂OC(O)CH₂CH₂CO₂C₆H₃(OCH(CH₃)2)CHRuCl₂(P(C₆H₁₁)3) [ No CAS ]

References: [1]Angewandte Chemie - International Edition in English,2000,vol. 39,p. X3896-3898.

16
[ 172222-30-9 ]
[ 1438-79-5 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

17
[ 172222-30-9 ]
[ 1438-79-5 ]
(CHSi(CH₃)2(OSi(CH₃)3))(P(C₆H₁₁)3)2RuCl₂ [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

18
[ 172222-30-9 ]
[ 5356-84-3 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

19
[ 172222-30-9 ]
[ 5356-84-3 ]
(CHSi(OSi(CH₃)3)3)(P(C₆H₁₁)3)2RuCl₂ [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

20
[ 172222-30-9 ]
[ 173035-10-4 ]
[ 246047-72-3 ]

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

21
[ 172222-30-9 ]
N,N'-dimesityl-4,5-dihydro-1H-imidazolium tetrafluoroborate [ No CAS ]
[ 246047-72-3 ]

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

22
[ 172222-30-9 ]
[ 754-05-2 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

23
[ 172222-30-9 ]
[ 754-05-2 ]
(CHSi(CH₃)3)(P(C₆H₁₁)3)2RuCl₂ [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

24
[ 172222-30-9 ]
[ 78-08-0 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

25
[ 172222-30-9 ]
[ 78-08-0 ]
(CHSi(OC₂H₅)3)(P(C₆H₁₁)3)2RuCl₂ [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

26
[ 2768-02-7 ]
[ 172222-30-9 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

27
[ 2768-02-7 ]
[ 172222-30-9 ]
(CHSi(OCH₃)3)(P(C₆H₁₁)3)2RuCl₂ [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

28
[ 172222-30-9 ]
[ 5356-83-2 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

29
[ 172222-30-9 ]
[ 5356-83-2 ]
(CHSi(CH₃)2(OC₂H₅))(P(C₆H₁₁)3)2RuCl₂ [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

30
[ 172222-30-9 ]
[ 5507-44-8 ]
[(P(C₆H₁₁)3)2RuCl₂(CH₂)] [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

31
[ 172222-30-9 ]
[ 5507-44-8 ]
(CHSi(CH₃)(OC₂H₅)2)(P(C₆H₁₁)3)2RuCl₂ [ No CAS ]

References: [1]Organometallics,2000,vol. 19,p. 913 - 917.

32
[ 172222-30-9 ]
1,3-bis(2,4,6-trimethylphenyl)-imidazolium [ No CAS ]
RuCl₂(CHphenyl)(P(cyclohexyl)3)C₃N₂H₂(C₆H₂(CH₃)3)2 [ No CAS ]

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

33
[ 172222-30-9 ]
[ 141556-45-8 ]
[ 223415-64-3 ]

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

34
[ 172222-30-9 ]
1,3-bis(2,4,6-trimethylphenyl)4,5-dihydroimidazolium [ No CAS ]
[ 246047-72-3 ]

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

35
[ 172222-30-9 ]
[ 32082-34-1 ]
Cl₂Ru(P(C₆H₁₁)3)CHC₆H₄CO₂C₃H₇ [ No CAS ]

References: [1]Organometallics,2002,vol. 21,p. 331 - 335.

Historical Records

Technical Information

• Halogenation • Heat of Combustion • Reactions of Amines

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
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

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

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CAS No.: 172222-30-9

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CAS No.: 172222-30-9

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[ 172222-30-9 ] Synthesis Path-Downstream 1~35

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