Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 301224-40-8 | MDL No. : | MFCD03701614 |
Formula : | C31H38Cl2N2ORu | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZRPFJAPZDXQHSM-UHFFFAOYSA-L |
M.W : | 626.62 | Pubchem ID : | 11763533 |
Synonyms : |
|
Num. heavy atoms : | 37 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.35 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 167.55 |
TPSA : | 15.71 Ų |
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) : | -4.04 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 8.57 |
Log Po/w (WLOGP) : | -0.08 |
Log Po/w (MLOGP) : | 6.05 |
Log Po/w (SILICOS-IT) : | 6.9 |
Consensus Log Po/w : | 4.29 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -9.15 |
Solubility : | 0.000000439 mg/ml ; 0.0000000007 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -8.77 |
Solubility : | 0.00000105 mg/ml ; 0.0000000017 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.96 |
Solubility : | 0.0000000695 mg/ml ; 0.0000000001 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | A dry, 1000-mL, one-necked, round-bottomed flask is equipped with a magnetic stirring bar, rubber septum and an argon inlet. The flask is charged under an argon atmosphere with a solid SIMES x HBF4 2 (35.28 mmol, 13.9 g) and dry n-hexane (400 ml_). A solution of potassium tert-amylate (21.6 ml_, 36.75 mmol) is added from a syringe and the resulting mixture is stirred under argon at room temperature for 1 h. To the resulted solution a solid Hoveyda-Grubbs 1st generation catalyst 1 (29.4 mmol, 17.6 g) is added in one portion. The flask is equipped with a reflux condenser with an argon inlet at the top and the reaction mixture is refluxed for 2 h. The contents of the flask are cooled to room temperature and solid CuCI (51.45 mmol, 5.1 g) is added slowly in three portions and the resulting mixture is refluxed for 2 h. From this point forth, all manipulations are carried out in air.; 1.11. Isolation of the product by crystallization; The reaction mixture is evaporated to dryness and re-dissolved in ethyl acetate (200 ml_). The solution is filtrated through a Buchner funnel with glass frit filled with Celite and then concentrated in vacuo. The residue is dissolved in ambient temp. 1 :10 v/v mixture of CH2CI2 and methanol (220 ml_). After concentration to ca. % of the initial volume using a rotary evaporator (room temperature) crystals are precipitated. These crystals are filtered- off on a Buchner funnel with glass frit. The crystals are washed twice with small portions of CH3OH (-20 ml_), and dried in vacuo to give pure Hoveyda 2nd catalysts 3 (25.3 mmol, 15.81 g). The filtrate after crystallization is evaporated to dryness and crystallized for the second time from CH2CI2 and methanol using the same protocol giving an additional crop of pure Hoveyda 2nd generation catalyst (1.7 mmol, 1.08 g). The total yield of pure Hoveyda-Grubbs 2nd generation catalyst 3 is 92% (27.0 mmol, 16.9 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
for 72h; | A further example of a synthesis producing an NHC containing cis complex is shown below. [0088] HII (200 mg) and P(OiPr)3 (5 eq) were stirred in for 72 h. The crude 65 was recrystallised from DCM/pentane. [0089] 1H (400 MHz, 298K): 16.05 (d, 1H, J=35.3 Hz, C?CH), 10.24 (d, 1H, J=9.7 Hz, Ph-H), 6.87-6.83 (m, 2H, Ph-H), 6.78 (s, 1H, Ph-H), 6.61 (s, 1H, Ph-H), 6.19-6.16 (m, 2H, Ph-H), 4.67 (brs, 2H, PO-CH-CH3), 4.09-4.06 (m, 1H, Ph-O-CH-CH3), 4.04 (brs, 1H, PO-CH-CH3), 3.43-3.40 (m, 1H), 3.16-3.02 (m, 3H), 2.89 (s, 3H, Mes-CH3), 2.58 (s, 3H, CH3), 2.46 (s, 3H, CH3), 2.42 (s, 3H, CH3), 2.18 (s, 3H, CH3), 1.92 (s, 3H, CH3), 1.48-0.80 (m, 24H, PO-CH-CH3). [0090] 31P{1H} (121.49 MHz, 298K): 128.7 (s) |
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 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
for 72h; | HII 65 HII (200mg) and P(0'Pr)3 (5eq) were stirred in for 72h. The crude 65 was recrystallised from DCM/pentane. (400MHz, 298K): 16.05 (d, 1 H, J = 35.3 Hz, C=CH), 10.24 (d, 1 H, J = 9.7 Hz, Ph-H), 6.87-6.83 (m, 2H, Ph-H), 6.78 (s, 1 H, Ph-H), 6.61 (s, 1 H, Ph-H), 6.19-6.16 (m, 2H, Ph- H), 4.67 (brs, 2H, PO-CH-CH3), 4.09-4.06 (m, 1 H, Ph-0-CH-CH3), 4.04 (brs, 1 H, PO- CH-CH3), 3.43-3.40 (m, 1 H), 3.16-3.02 (m, 3H), 2.89 (s, 3H, Mes-CH3), 2.58 (s, 3H, CH3), 2.46 (s, 3H, CH3), 2.42 (s, 3H, CH3), 2.18 (s, 3H, CH3), 1.92 (s, 3H, CH3), 1.48- 0.80 (m, 24H, PO-CH-CH3).31P{1H} (121.49MHz, 298K): 128.7 (s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; at 65℃; for 6h; | Comparative Example (CE1)Preparation of Via (H2-IMes)(PCy3)Cl2Ru(phenylindenylidene)Reaction Equation: 1.15 g (1.2 mmol) of (H2-IMes)(PCy3)Cl2Ru(phenylindenylidene) (Umicore M2, Umicore AG & Co KG, Hanau) was dissolved in 30 ml of toluene and 0.25 g (1.44 mmol, 1.2 eq.) of (E/Z)-1-Isopropoxy-2-(1-propenyl)benzene, dissolved in 10 ml toluene, were added. The reaction mixture was stirred for 6 hours at 65 C. and then cooled down to room temperature. The mixture was concentrated under vacuum to about 15 ml.Then, 60 ml of pentane were added under stirring. The resulting greenish-brown precipitate was separated by filtration and washed with cold pentane and ethyl acetate. The crude product was suspended in 15 ml toluene, filtered and washed with diethyl ether. The green solid was finally dried overnight under vacuum. A yield of 0.25 g (30%) was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | In toluene; at 65℃; for 4h; | b) Preparation of Reaction Equation: 2.5 g catalyst Dichloro-(3-phenyl-1H-inden-1-ylidene)-(1,3-dimesityl-4,5-dihydro-imidazol-2-ylidene)-(pyridine)-ruthenium(II), [Umicore M31, Umicore AG & Co KG, Hanau] were dissolved in 30 ml of toluene and 0.7 g of (E/Z)-1-Isopropoxy-2-(1-propenyl)benzene dissolved in 10 ml toluene were added. The reaction mixture was stirred for 4 hours at 65 C. and then cooled down to room temperature. The mixture was concentrated under vacuum and a green microcrystalline solid precipitated.It was filtered and washed with n-hexane and diethyl ether. The green-yellowish product was dried under vacuum (approx. 12 mbar) overnight and characterized by NMR and elemental analysis. Yield: 1.8 g (87%). The analytical data are in agreement with the published data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46.7% | In dichloromethane; at 20℃; for 3h;Inert atmosphere; Darkness; | General procedure: A mixture of fluorinated acid silver salt 6 (2.2eq.) and dichlororuthenium(IV) complex 5 (1.0eq.) was first dried under vacuum (13Pa) at room temperature for 1h. Dry dichloromethane (5mL) was added and the resulting mixture was stirred at room temperature for 3h in the dark. The solids were filtered off and washed with dry dichloromethane (2mL). Evaporation of the solvent afforded the product 7-9. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41.4% | In dichloromethane; at 20℃; for 3h;Inert atmosphere; Darkness; | General procedure: A mixture of fluorinated acid silver salt 6 (2.2eq.) and dichlororuthenium(IV) complex 5 (1.0eq.) was first dried under vacuum (13Pa) at room temperature for 1h. Dry dichloromethane (5mL) was added and the resulting mixture was stirred at room temperature for 3h in the dark. The solids were filtered off and washed with dry dichloromethane (2mL). Evaporation of the solvent afforded the product 7-9. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46.7% | In dichloromethane; at 20℃; for 3h;Inert atmosphere; Darkness; | General procedure: A mixture of fluorinated acid silver salt 6 (2.2eq.) and dichlororuthenium(IV) complex 5 (1.0eq.) was first dried under vacuum (13Pa) at room temperature for 1h. Dry dichloromethane (5mL) was added and the resulting mixture was stirred at room temperature for 3h in the dark. The solids were filtered off and washed with dry dichloromethane (2mL). Evaporation of the solvent afforded the product 7-9. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72.8% | In dichloromethane; at 20℃; for 3h;Inert atmosphere; Darkness; | General procedure: A mixture of fluorinated acid silver salt 6 (2.2eq.) and dichlororuthenium(IV) complex 5 (1.0eq.) was first dried under vacuum (13Pa) at room temperature for 1h. Dry dichloromethane (5mL) was added and the resulting mixture was stirred at room temperature for 3h in the dark. The solids were filtered off and washed with dry dichloromethane (2mL). Evaporation of the solvent afforded the product 7-9. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | Hoveyda-Grubbs second generation catalyst H2 (104 mg, 0.16 mmol) and potassium 2,6-dimethylbenzenethiolate (34 mg, 0.19 mmol) 2b were transferred to a 25 mL Schlenk flask, followed by addition of 4 mL of toluene and 1 mL THF under argon. Then the mixture was stirred vigorously at 20 C. for 30 min. During this time the color of the mixture turned from light green to a slightly darker green. The reaction mixture was filtered, and the volume of the filtrate reduced to about 3 mL. Hexane (15 mL) was added to the filtrate to precipitate the product 4b as red/orange-brown micro-crystals (86.3 mg, 71%). (0121) Crystals for X-ray diffraction analysis (see FIG. 12 and Table 4) were prepared by dissolving a sample in a minimal amount of toluene, upon which a layer of hexane was added. Red-brown crystals were formed over a period of 3 days at room temperature. (0122) 1H NMR (400.13 MHz, CDCl3): delta=14.90 (s, 1H), 7.22 (m, 1H), 7.10 (s, 2H), 7.06 (s, 2H), 6.80-6.73 (m, 2H), 6.66 (t, J=7.2 Hz, 1H), 6.16 (d, J=8.0 Hz, 1H), 4.15 (m, 4H), 3.83 (sep, J=6.16 Hz, 1H), 2.62 (s, 6H), 2.54 (s, 6H), 2.42 (s, 6H), 2.32 (br s, 3H), 1.8 (d, J=5.6 Hz, 3H), 0.89 (d, J=6.4 Hz, 3H), 0.80 (br s, 3H). 13C NMR (100.6 MHz, CDCl3): delta=271.29, 211.87, 151.57, 145.12, 142.30 (br), 141.67, 139.25, 138.90, 138.75, 137.40 (br), 129.74, 129.43, 127.32, 126.61, 124.43, 123.12, 122.34, 114.19, 74.99, 52.15, 21.55, 21.45, 21.43, 20.07 (br). (0123) A corresponding ORTEP-style diagram of 4b is shown in FIG. 12. Selected geometrical parameters: Ru1-C9=1.846 , Ru1-S1=2.285 , Ru1-Cl1=2.364 , Ru1-O1=2.298 , Ru1-S1-C1=113.67, Cl1-Ru1-S1=150.75. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55.3% | Hoveyda-Grubbs second generation catalyst (150 mg, 0.24 mmol) and potassium 2,4,6-trimethylbenzenethiolate 2c (59 mg, 0.31 mmol) were transferred to a 25 mL Schlenk flask, followed by addition of 5 mL of benzene and 1 mL of THF under argon. Then the mixture was stirred vigorously at 20 C. for 30 min. During this time the color of the mixture turned from light green to dark green. The reaction mixture was filtered, and the volume of the filtrate reduced to about 3 mL. Hexane (15 mL) was then added to the dark-green solution under stirring to precipitate the ruthenium complex 4c as a dark green powder (98.5 mg, 55.3%). Further purification was accomplished by dissolving the product in benzene and precipitating with hexane. Crystals for X-ray crystal structure determination were grown by slow diffusion of pentane to a concentrated solution of 4c in fluorobenzene, see FIG. 13 and Table 5. (0127) 1H NMR (400.13 MHz, CDCl3): delta=14.89 (s, 1H), 7.20 (m, 1H), 7.09 (s, 2H), 7.05 (s, 2H), 6.78-6.73 (m, 2H), 6.57 (br s, 1H), 6.14 (d, 1H), 5.99 (br s 1H), 4.13 (m, 4H), 3.95 (sep, 1H), 2.62 (s, 6H), 2.54 (s, 6H), 2.42 (s, 6H), 2.28 (br s, 3H), 2.03 (d, J=6.1 Hz, 3H), 0.92 (d, J=6.1 Hz, 3H), 0.81 (br s, 3H). 13C NMR (100.6 MHz, CD2Cl2): delta=269.24, 211.58, 151.83, 145.22, 139.26, 138.89, 138.82, 138.16, 133.95, 129.72, 129.39, 127.54, 127.30, 122.75, 122.40, 114.07, 75.20, 53.84, 52.25, 21.40, 21.20, 21.17, 20.79, 19.89. (0128) A corresponding ORTEP-style diagram of 4c is shown in FIG. 13. Selected geometrical parameters: Ru1-C16=1.842 , Ru1-S1=2.338 , Ru1-Cl1=2.375 , Ru1-O1=2.236 , Ru1-S1-C1=107.66, Cl1-Ru1-S1=159.61. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Potassium 2,4,6-triphenylthiophenolate 2d (53 mg, 0.14 mmol) was transferred to a 25 mL Schlenk flask, followed by addition of 5 mL of THF under argon, and the mixture was stirred vigorously and heated at 55 C. Hoveyda-Grubbs second generation catalyst (82 mg, 0.13 mmol) dissolved in toluene (1 mL) was then added, and the mixture stirred at 55 C. for 2.5 h. The solvents were then removed in vacuo, and the product was redissolved in 6 mL Et2O. Following filtration, 3 mL of hexane was added, and the mixture cooled to -40 C., causing precipitation of impurities. After allowing solids to settle, the solution was filtrated, and the solvents removed in vacuo to yield the crude 4d complex as a green powder (50.7 mg, 42%). 1H NMR (400.13 MHz, C6D6): delta=14.50 (s, 1H), 7.80 (d, J=6.4 Hz, 2H), 7.47 (t, J=6.7 Hz, 2H), 7.42-7.34 (m, 2H), 7.31-7.21 (m, 3H), 7.11 (t, J=7.2 Hz, 3H), 7.08-7.00 (m, 3H), 6.99-6.90 (m, 3H), 6.87 (s, 2H), 6.79-6.60 (m, 4H), 6.15 (d, J=8.2 Hz, 2H), 4.15 (sept, J=6.1 Hz, 1H), 3.38-3.20 (m, 4H), 2.47 (s, 6H), 2.38 (s, 6H), 2.29 (s, 6H), 1.15 (d, J=6.1 Hz, 3H), 0.59 (d, J=6.1 Hz, 3H). (0132) 13C NMR (100.6 MHz, CD2Cl2): delta=276.55, 210.42, 153.68, 146.72, 138.75, 138.16, 131.23, 129.58, 129.12, 128.97, 128.75, 128.31, 127.87, 127.77, 127.50, 127.23, 127.01, 125.83, 122.65, 121.72, 113.38, 76, 15, 53, 87, 51, 98, 21.54, 21.25, 20.83, 19.92, 19.04. MS (DART), m/z: 928.27512 (M+H)+; calc. for C55H56OClN2SRu: 928.27671. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | Complex 16 (125 mg, 0.200 mmol, which was prepared from Hoveyda-Grubbs first generation catalyst 15according to literature procedure (31), was dissolved in THF (4 ml) and potassium 2,4,6-triphenylthiophenolate 2a (78mg 0.200 mmol) was added as a solid in small portions. Residual reactant was transferred into the reaction mixture asa solution/suspension in THF (1 ml). The mixture was stirred for 4 h before all volatiles were removed under reducedpressure. The solid green residue was extracted with toluene (4x1 ml), and the green solution filtered and dried in vacuumleaving a green solid 208 mg). 1H-NMR showed the presence of toluene that could not be removed in vacuum. Thereforethe target compound was treated repeatedly with DCM/pentane followed by drying in vacuum, reducing the mass to0.185 mg. The residual was dissolved in 0.5 mL CH2Cl2, and then pentane (10 ml) was slowly added, in such a way asto obtain two separate layers, which were allowed to diffuse slowly (one week) into each other at -32C. The dark greencrystals of 7a?CH2Cl2?C5H12 were isolated and washed three times with pentane (145 mg, yield = 67 %). 1H NMR(500.13 MHz, CD2Cl2): delta = 14.47 (s, 1 H, Ru=CH), 7.67-7.60 (m, 2 H), 7.58-7.51 (m, 2 H), 7.44-7.40 (m, 2 H), 7.36-7.29(m, 3 H), 7.27-7.21 (m, 1 H), 7.17 (br, 1H), 7.05 (t, J = 7.2 Hz, 1 H), 6.97 (br, 2H), 6.94 (s, 2H), 6.91-6.73 (m, 8 H), 6.59(dd, J = 7.6, 1.5 Hz, 1 H), 6.50 (d, J = 8.3, 1 H), 4.27 (sep, J = 6.1 Hz, 1H), 2.42 (s, 6H), 2.15 (s, 6H), 2.04 (s, 6H), 1.07(d, J = 6.1 Hz), 0.66 (d, J = 6.1 Hz). 13C{1H} NMR (150.90 MHz, CD2Cl): delta= 272.40, 176.26, 153.78, 149,54, 147,54,146,79, 145.14, 142.86, 141.82, 141.13, 138.99, 137.91, 137.49, 137.15, 136.64, 131.23, 130.29, 130.22, 129.65,129.39, 129,35, 129,28, 129.16, 129.05, 128.99, 128.84, 128.73, 128.58, 128.43, 128.31, 127.89, 127.68, 127.52,127.43, 127.26, 127.01, 126.89, 125.79, 125.66, 125.23, 122.58, 122.58, 121.94, 113.47, 76.26, 51.98, 21.65, 21.30,20.92, 19.60, 18.86. HRMS (DART), m/z: 928.26871 [M+H]+, calculated for C55H5437CIN2OS101Ru: 928.26717. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | In dichloromethane; N,N-dimethyl-formamide; at 20℃; for 3.5h;Inert atmosphere; Glovebox; | In a glovebox complex 16 (0.125 g, 0.200 mmol) was dissolved in dichloromethane (3 ml), resulting in a darkgreen solution. AgOCN (149.89 g/mol, 0.460 mmol, 0.0689 g, 2.3 eq.) was suspended in DMF (2 ml) and slowly added.The reaction mixture was stirred for 3.5 h at room temperature before it was filtered and the resulting brown-greensolution dried in vacuum. The residual was dissolved in toluene and the resulting solution was filtered and dried invacuum to give complex 17 as a brown foam (125 mg, yield = 98 %). 1 H NMR (400.13 MHz, C6D6): delta = 16.65 (s, 1 H),7.06 (d, J = 7.4, 2 H), 6.86 (s, 4 H), 6.67 (t, J = 7.4, 1 H), 6.22 (d, J = 8.3, 1 H), 6.12 (s, 2 H), 4.25 (sep, J = 6.1, 1 H),2.23 (s, 12 H), 1.86 (s, 6 H), 1.07 (d, J = 6.1, 6 H). Complex 17 was dissolved in THF (5 ml) and 2a (78 mg, 0.200 mmol)was added as a solid in small portions. Residual reactant was transferred into the reaction mixture as a solution/suspensionin THF (1.5 ml). After 2 h a dark green solution had formed. The mixture was stirred for another 70 hours before all volatiles were removed under reduced pressure. The residual was dissolved in a minimum amount of dichloromethane,and then pentane was slowly added, in such a way as to obtain two separate layers, which were allowed to diffuse slowly(one week) into each other at -32C. The dark green crystals of 8a?CH2Cl2?C5H12 were isolated and washed three timeswith pentane and dried in the glovebox (82 mg, yield = 38 %).1H NMR (600.17 MHz, CD2Cl2): delta = 14.44 (s, 1 H, Ru=CH), 7.68-7.59 (br m, 2 H), 7.59-7.50 (br m, 3 N), 7.46-7.41 (m,2 H), 7.38-7.30 (m, 3 H), 7.27-7.21 (m, 1 H), 7.18 (br d, J = 1.9, 1 H), 7.05-6.97 (br m, 3 H), 6.95 (s, 2H), 6.90-6.70 (brm, 8 H), 6.60 (br dd, J = 7.5, 1.5 Hz, 1 H), 6.54 (br d, J = 8.3, 1 H), 4.25 (sep, J = 6.1 Hz, 1H), 2.41 (s, 6H), 2.13 (s, 6H),1.97 (s, 6H), 0.94 (d, J = 6.1 Hz), 0.59 (d, J = 6.1 Hz). 13C{1H} NMR (150.91 MHz, CD2Cl2): delta= 272.51, 272.48, , 175.90,153.92, 149,22, 147,26, 145,54, 145.17, 142.73, 141.54, 141.03, 139.19, 137.57, 137.30, 137.15, 136.07, 131.70,131.19, 129.28, 129.05, 128.98, 128,82, 128,56, 128.32, 127.84, 127.72, 127.60, 127.26, 126.98, 126.91, 125.63,124.96, 122.79, 122.16, 113.11, 76.29, 21.26, 21.07, 20.70, 19.77, 18.51. HRMS (ESI+), m/z: 955.28427 [M+Na]+;calculated for C56H53N3NaO2101RuS: 955.28120. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphoric acid monophenyl ester; at 20℃; for 20h;Glovebox; | General procedure: In a glove box, a Young NMR tube was charged with 0.002 mmol of complex and 0.7 mL of CD2Cl2 containing1,3,5-Tri-tert-butytbenzene as an internal standard (0.001 M). The tube was closed and a 1H-NMR spectrum of thesolution was recorded. Then, in the glove box, 0.002 mmol of phenyl phosphoric acid was added to the solution. The tube was closed,shaken vigorously for some seconds from time to time and stored at room temperature (~20 C). The decomposition ofthe catalyst was monitored by 1H NMR, by comparing the integral of the alkylidene proton with that of the tert-butylgroups (delta = 1.32 ppm (s, 27H) of the internal standard. |
Tags: 301224-40-8 synthesis path| 301224-40-8 SDS| 301224-40-8 COA| 301224-40-8 purity| 301224-40-8 application| 301224-40-8 NMR| 301224-40-8 COA| 301224-40-8 structure
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 |
Sorry,this product has been discontinued.
Home
* Country/Region
* Quantity Required :
* Cat. No.:
* CAS No :
* Product Name :
* Additional Information :