1,1,3,3-tetraphenyl-1λ5,3λ5-diphospha-2-nickelacyclohexane-1,3-bis(ylium) dichloride

• ChemBase ID: 303125
• Molecular Formular: C27H26Cl2NiP2
• Molecular Mass: 542.042262
• Monoisotopic Mass: 540.02402235
• SMILES: c1ccc(cc1)[P+]1(CCC[P+]([Ni]1)(c1ccccc1)c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• Canonical SMILES: C1C[P+]([Ni][P+](C1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C27H26P2.2ClH.Ni/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;;;/h1-12,14-21H,13,22-23H2;2*1H;/q;;;+2/p-2
• InChIKey: ZBQUMMFUJLOTQC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3-tetraphenyl-1λ^5,3λ^5-diphospha-2-nickelacyclohexane-1,3-bis(ylium) dichloride
• IUPAC Traditional name: 1,1,3,3-tetraphenyl-1λ^5,3λ^5-diphospha-2-nickelacyclohexane-1,3-bis(ylium) dichloride
• Synonyms: 1,3-Bis(diphenylphosphino)propane nickel(II) chloride; Dichloro[bis(1,3-diphenylphosphino)propane]nickel(II); 双(1,3-二苯基膦)丙基二氯化镍(II)

Database IDs

• CAS Number: 15629-92-2
• MDL Number: MFCD00015318

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.1149
• LogD (pH = 7.4): 6.1149
• Log P: 6.1149
• Molar Refractivity: 126.6982 cm^3
• Polarizability: 53.05648 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 213°C dec.

Safety Information

• European Hazard Symbols: X
• Risk Statements: 36/37/38-40-43
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H351-H315-H319-H317-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A