1-methyl-4-(propan-2-yl)benzene; dichlororuthenium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane

• ChemBase ID: 137001
• Molecular Formular: C54H46Cl2P2Ru
• Molecular Mass: 928.866562
• Monoisotopic Mass: 928.14952909
• SMILES: Cc1ccc(cc1)C(C)C.c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.Cl[Ru]Cl
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.Cc1ccc(cc1)C(C)C.Cl[Ru]Cl
• 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
• InChIKey: WNHLGYRPKARUHY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene; dichlororuthenium; {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane
• IUPAC Traditional name: binap; cymene; dichlororuthenium
• Synonyms: [(S)-(-)-2,2′-Bis(diphenylphosphino)-1,1′-binaphthalene]chloro(p-cymene)ruthenium chloride; Chloro[(S)-(-)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl](p-cymene)ruthenium(II) chloride; (S)-RuCl[(p-cymene(BINAP)]Cl; Chloro[(R)-(+)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl](p-cymene)ruthenium(II) chloride; (R)-RuCl[(p-cymene)(BINAP)]Cl; 氯代[(S)-(-)-2,2′-双(二苯基膦)-1,1′-联萘](对伞花烃)氯化钌; 氯代[(S)-(-)-2,2′-双(二苯基膦)-1,1′-联萘](p-伞花素)氯化钌(II); (S)-RuCl[(p-cymene(BINAP)Cl; 氯代[(R)-(+)-2,2′-双(二苯基膦)-1,1′-联萘](p-伞花素)氯化钌(II)

Database IDs

• CAS Number: 145926-28-9; 130004-33-0
• MDL Number: MFCD00134456
• PubChem SID: 162231267
• PubChem CID: 11147374

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.8554
• LogD (pH = 7.4): 11.8554
• Log P: 11.8554
• Molar Refractivity: 195.2244 cm^3
• Polarizability: 80.66715 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: [C54H46ClP2Ru]+Cl-
• Empirical Formula (Hill Notation): C54H46Cl2P2Ru

DETAILS

Sigma Aldrich - 692492

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 - 692972

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