[3-(diphenylphosphanyl)-2-[(diphenylphosphanyl)methyl]-2-methylpropyl]diphenylphosphane

• ChemBase ID: 147356
• Molecular Formular: C41H39P3
• Molecular Mass: 624.669643
• Monoisotopic Mass: 624.22646114
• SMILES: CC(CP(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(CP(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H39P3/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40/h2-31H,32-34H2,1H3
• InChIKey: BARUNXKDFNLHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diphenylphosphanyl)-2-[(diphenylphosphanyl)methyl]-2-methylpropyl]diphenylphosphane
• IUPAC Traditional name: [3-(diphenylphosphanyl)-2-[(diphenylphosphanyl)methyl]-2-methylpropyl]diphenylphosphane
• Synonyms: 1,3-Bis(diphenylphosphino)-2-(diphenylphosphino)methyl-2-methylpropane; Triphos; 1,1,1-Tris(diphenylphosphinomethyl)ethane; 1,1,1-三(二苯基膦甲基)乙烷

Database IDs

• CAS Number: 22031-12-5
• MDL Number: MFCD00014084
• Beilstein Number: 967586
• PubChem SID: 162241545; 24863766
• PubChem CID: 423856

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.1647
• LogD (pH = 7.4): 11.1647
• Log P: 11.1647
• Molar Refractivity: 190.4098 cm^3
• Polarizability: 75.86851 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 99-102 °C; 99-102 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (CH)
• Grade: purum
• Linear Formula: CH3C[CH2P(C6H5)2]3

DETAILS

Sigma Aldrich - 380741

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 93322

Other Notes
Tridentate phosphine ligand often used in homogeneous catalysis1,2