(1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane (acetyloxy)ruthenio acetate

• ChemBase ID: 141008
• Molecular Formular: C52H46O4P2Ru
• Molecular Mass: 897.936762
• Monoisotopic Mass: 898.19148221
• SMILES: Cc1ccc(cc1)P(c1ccc(cc1)C)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccc(cc1)C)c1ccc(cc1)C.CC(=O)O[Ru]OC(=O)C
• Canonical SMILES: Cc1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccc(cc1)C)c1ccc(cc1)C)cccc2)c1ccc(cc1)C.CC(=O)O[Ru]OC(=O)C
• InChI: InChI=1S/C48H40P2.2C2H4O2.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;2*1-2(3)4;/h5-32H,1-4H3;2*1H3,(H,3,4);/q;;;+2/p-2
• InChIKey: HXHQOYKBZFDKSM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane (acetyloxy)ruthenio acetate
• IUPAC Traditional name: (1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane (acetyloxy)ruthenio acetate
• Synonyms: Diacetato[(R)-2,2′-bis(di-p-tolylphosphino)-1,1′-binaphthyl]ruthenium(II); (R)-Ru(OAc)2(T-BINAP); Diacetato[(S)-(-)-2,2′-bis(di-p-tolylphosphino)-1,1′-binaphthyl]ruthenium(II); (S)-Ru(OAc)2(T-BINAP); 二乙酸[(R)-2,2′-二(二对甲苯膦酰)-1,1′-联萘]钌(II); 二乙酸根[(S)-(-)-2,2′-双(二-对甲苯膦酰)-1,1′-联萘]钌(II)

Database IDs

• CAS Number: 116128-29-1; 106681-15-6
• MDL Number: MFCD09753021
• PubChem SID: 162235244
• PubChem CID: 11007467

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.7242
• LogD (pH = 7.4): 13.7242
• Log P: 13.7242
• Molar Refractivity: 215.3892 cm^3
• Polarizability: 87.70807 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C52H46O4P2Ru

DETAILS

Sigma Aldrich - 693197

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

Sigma Aldrich - 692239

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
Application
Takasago Ligands and Complexes for Asymmetric Reactions