1-methyl-4-(propan-2-yl)benzene chlororutheniumylium {4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane chloride

• ChemBase ID: 139356
• Molecular Formular: C48H42Cl2O4P2Ru
• Molecular Mass: 916.768202
• Monoisotopic Mass: 916.09788744
• SMILES: Cc1ccc(cc1)C(C)C.c1ccc(cc1)P(c1ccccc1)c1ccc2c(c1c1c(ccc3c1OCO3)P(c1ccccc1)c1ccccc1)OCO2.[Cl-].Cl[Ru+]
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1ccccc1)c1ccccc1)OCO2)c1ccccc1.Cc1ccc(cc1)C(C)C.Cl[Ru+].[Cl-]
• InChI: InChI=1S/C38H28O4P2.C10H14.2ClH.Ru/c1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-8(2)10-6-4-9(3)5-7-10;;;/h1-24H,25-26H2;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: HZLSGDCLBWZKRB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene chlororutheniumylium {4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane chloride
• IUPAC Traditional name: chlororutheniumylium cymene {4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane chloride
• Synonyms: Chloro[(S)-(-)-5,5′-bis(diphenylphosphino)-4,4′-bi-1,3-benzodioxole](p-cymene)ruthenium(II) chloride; (S)-RuCl[(p-cymene)(SEGPHOS®)]Cl; Chloro[(R)-(+)-5,5′-bis(diphenylphosphino)-4,4′-bi-1,3-benzodioxole](p-cymene)ruthenium(II) chloride; (R)-RuCl[(p-cymene)(SEGPHOS®)]Cl; 氯[(S)-(-)-5,5′-双(二苯基膦)-4,4′-二--1,3-苯并二噁茂](p-伞花素)氯化钌(II); (S)-RuCl[(p-Cymene)(SEGPHOS®)]Cl; 氯[(R)-(+)-5,5′-双(二苯基膦)-4,4′-二-1,3-苯并二噁茂](p-伞花素)氯化钌(II); (R)-RuCl[(p-Cymene)(SEGPHOS®)]Cl

Database IDs

• CAS Number: 944451-28-9; 944451-29-0
• PubChem SID: 162233604
• PubChem CID: 71310236

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.2196
• LogD (pH = 7.4): 9.2196
• Log P: 9.2196
• Molar Refractivity: 173.8578 cm^3
• Polarizability: 70.072 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: [C48H42ClO4P2Ru]+Cl-

DETAILS

Sigma Aldrich - 692522

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

Sigma Aldrich - 692956

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions