triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dichloride

• ChemBase ID: 287450
• Molecular Formular: C44H38Cl2P2
• Molecular Mass: 699.626042
• Monoisotopic Mass: 698.18257984
• SMILES: c1(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].[Cl-]
• Canonical SMILES: c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C44H38P2.2ClH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2
• InChIKey: IUNJPQCPINLADS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dichloride
• IUPAC Traditional name: triphenyl({4-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dichloride
• Synonyms: (1,4-Phenylenebis(methylene))bis(triphenylphosphonium) chloride; p-Xylylenebis(triphenylphosphonium chloride); 对二亚甲苯双(氯化三苯基膦)

Database IDs

• CAS Number: 1519-47-7
• EC Number: 216-184-2
• MDL Number: MFCD00031710
• Beilstein Number: 3876684
• PubChem SID: 180672981
• PubChem CID: 168940

CALCULATED PROPERTIES

• Acid pKa: 11.406152
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.731282
• LogD (pH = 7.4): 10.731282
• Log P: 10.731282
• Molar Refractivity: 197.6096 cm^3
• Polarizability: 77.75232 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: TA3580000
• European Hazard Symbols: X
• UN Number: UN3464
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%

REFERENCES

• For use in a bis-Wittig reaction with cinnamaldehyde, using lithium ethoxide in ethanol as base, as the first step in a synthesis of quinquephenyl, see: Org. Synth. Coll., 5, 985 (1973).