triphenyl[(2E)-4-(triphenylphosphaniumyl)but-2-en-1-yl]phosphanium dichloride

• ChemBase ID: 301858
• Molecular Formular: C40H36Cl2P2
• Molecular Mass: 649.567362
• Monoisotopic Mass: 648.16692977
• SMILES: c1ccc(cc1)[P+](C/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• Canonical SMILES: C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C40H36P2.2ClH/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-32H,33-34H2;2*1H/q+2;;/p-2/b20-19+
• InChIKey: OOACLPDZHDFCQP-LLIZZRELSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl[(2E)-4-(triphenylphosphaniumyl)but-2-en-1-yl]phosphanium dichloride
• IUPAC Traditional name: triphenyl[(2E)-4-(triphenylphosphaniumyl)but-2-en-1-yl]phosphanium dichloride
• Synonyms: 1,4-Bis(triphenylphosphonium chloride)butene-2; 2-Butene-1,4-bis(triphenylphosphonium chloride); 2-丁烯-1,4-双(三苯基氯化膦)

Database IDs

• CAS Number: 106423-29-4
• MDL Number: MFCD00031713
• Beilstein Number: 3866753

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.611273
• LogD (pH = 7.4): 9.611273
• Log P: 9.611273
• Molar Refractivity: 182.792 cm^3
• Polarizability: 71.58506 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 264-267°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%