dicyclopentyl({3-[(dicyclopentylphosphanyl)methyl]phenyl}methyl)phosphane

• ChemBase ID: 141048
• Molecular Formular: C28H44P2
• Molecular Mass: 442.596482
• Monoisotopic Mass: 442.29182467
• SMILES: c1cc(cc(c1)CP(C1CCCC1)C1CCCC1)CP(C1CCCC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)P(C1CCCC1)Cc1cccc(c1)CP(C1CCCC1)C1CCCC1
• InChI: InChI=1S/C28H44P2/c1-2-13-25(12-1)29(26-14-3-4-15-26)21-23-10-9-11-24(20-23)22-30(27-16-5-6-17-27)28-18-7-8-19-28/h9-11,20,25-28H,1-8,12-19,21-22H2
• InChIKey: OKNPJNSTEUHTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclopentyl({3-[(dicyclopentylphosphanyl)methyl]phenyl}methyl)phosphane
• IUPAC Traditional name: dicyclopentyl({3-[(dicyclopentylphosphanyl)methyl]phenyl}methyl)phosphane
• Synonyms: 1,3-Bis(dicyclopentylphosphinomethyl)benzene; [1,3-Phenylenebis(methylene)]bis(dicyclopentylphosphine); 1,3-双(二环戊基膦甲基)苯; [1,3-亚苯基双(亚甲基)]双(二环戊基膦)

Database IDs

• CAS Number: 255874-48-7
• MDL Number: MFCD07781996
• PubChem SID: 162235284
• PubChem CID: 11767519

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.170526
• LogD (pH = 7.4): 6.202567
• Log P: 7.3064
• Molar Refractivity: 142.6268 cm^3
• Polarizability: 53.416912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30-34 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C28H44P2

DETAILS

Sigma Aldrich - 680451

Application
new bidentate phosphine2
Catalyst for intermediate of Heck reactions1
Packaging
100, 500 mg in glass bottle