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Chloro[(S)-(-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl](p-cymene)ruthenium(II) chloride

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Chloro[(S)-(-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl](p-cymene)ruthenium(II) chloride

EINECS N/A
CAS No. 130004-33-0 Density N/A
PSA 27.18000 LogP 13.67380
Solubility N/A Melting Point >100°C
Formula C54H46Cl2P2Ru Boiling Point 724.3 °C at 760 mmHg
Molecular Weight 928.883 Flash Point 419 °C
Transport Information N/A Appearance Brown crystalline powder
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 130004-33-0 ((R)-(+)-2,2'-BIS(DIPHENYLPHOSPHINO)-1,1'-BINAPHTHALENECHLORO(P-CYMENE)RUTHENIUM CHLORIDE) Hazard Symbols IrritantXi
Synonyms

Ruthenium(1+),[(1S)-[1,1'-binaphthalene]-2,2'-diylbis[diphenylphosphine-kP]]chloro[(1,2,3,4,5,6-h)-1-methyl-4-(1-methylethyl)benzene]-,chloride (9CI);Ruthenium(1+),[[1,1'-binaphthalene]-2,2'-diylbis[diphenylphosphine]-P,P']chloro[(1,2,3,4,5,6-h)-1-methyl-4-(1-methylethyl)benzene]-,chloride, (S)-;Benzene, 1-methyl-4-(1-methylethyl)-, ruthenium complex;Phosphine, [1,1'-binaphthalene]-2,2'-diylbis[diphenyl-, ruthenium complex,(S)-;((S)-(2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl))(chloro)(h6-p-isopropyltoluene)ruthenium(1+)chloride;((S)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl)(chloro)(h6-4-isopropyltoluene)ruthenium(1+)chloride;[(1S)-[1,1'-Binaphthalene]-2,2'-diylbis[diphenylphosphine-kP]]chloro[(1,2,3,4,5,6-h)-1-methyl-4-(1-methylethyl)benzene]ruthenium(1+)chloride;

Article Data 4

Chloro[(S)-(-)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl](p-cymene)ruthenium(II) chloride Specification

The Ruthenium(1+),[1,1'-(1S)-[1,1'-binaphthalene]-2,2'-diylbis[1,1-diphenylphosphine-kP]]chloro[(1,2,3,4,5,6-h)-1-methyl-4-(1-methylethyl)benzene]-,chloride (1:1), with CAS registry number 130004-33-0, has the systematic name of dichlororuthenium; [1-(2-diphenylphosphanyl-1-naphthyl)-2-naphthyl]-diphenyl-phosphane; 1-isopropyl-4-methyl-benzene. This chemical is a kind of brown crystalline powder. And it should be stored at the temperature of -20°C.

Physical properties of Ruthenium(1+),[1,1'-(1S)-[1,1'-binaphthalene]-2,2'-diylbis[1,1-diphenylphosphine-kP]]chloro[(1,2,3,4,5,6-h)-1-methyl-4-(1-methylethyl)benzene]-,chloride (1:1): (1)ACD/LogP: 13.38; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13.38; (4)ACD/LogD (pH 7.4): 13.38; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 27.18 Å2; (13)Flash Point: 419 °C; (14)Enthalpy of Vaporization: 102.01 kJ/mol; (15)Boiling Point: 724.3 °C at 760 mmHg; (16)Vapour Pressure: 5.55E-20 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Ruthenium(1+),[1,1'-(1S)-[1,1'-binaphthalene]-2,2'-diylbis[1,1-diphenylphosphine-kP]]chloro[(1,2,3,4,5,6-h)-1-methyl-4-(1-methylethyl)benzene]-,chloride (1:1) irritates to eyes, respiratory system and skin. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl[Ru]Cl.c8c1ccccc1c(c5c2ccccc2ccc5P(c3ccccc3)c4ccccc4)c(P(c6ccccc6)c7ccccc7)c8.c1cc(ccc1C(C)C)C
(2)InChI: InChI=1/C44H32P2.C10H14.2ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-8(2)10-6-4-9(3)5-7-10;;;/h1-32H;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
(3)InChIKey: WNHLGYRPKARUHY-NUQVWONBAC
(4)Std. InChI: InChI=1S/C44H32P2.C10H14.2ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-8(2)10-6-4-9(3)5-7-10;;;/h1-32H;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
(5)Std. InChIKey: WNHLGYRPKARUHY-UHFFFAOYSA-L

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