(2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane

• ChemBase ID: 139191
• Molecular Formular: C22H36P2
• Molecular Mass: 362.468762
• Monoisotopic Mass: 362.22922441
• SMILES: CC[C@H]1CC[C@@H](P1c1ccccc1P1[C@H](CC[C@@H]1CC)CC)CC
• Canonical SMILES: CC[C@H]1CC[C@@H](P1c1ccccc1P1[C@@H](CC)CC[C@@H]1CC)CC
• InChI: InChI=1S/C22H36P2/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4/h9-12,17-20H,5-8,13-16H2,1-4H3/t17-,18-,19-,20-/m0/s1
• InChIKey: GVVCHDNSTMEUCS-MUGJNUQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane
• IUPAC Traditional name: (2S,5S)-1-{2-[(2S,5S)-2,5-diethylphospholan-1-yl]phenyl}-2,5-diethylphospholane
• Synonyms: (2S,2′S,5S,5′S)-2,2′,5,5′-Tetraethyl-1,1′-(o-phenylene)diphospholane; (S,S)-Ethyl-DUPHOS; (+)-1,2-Bis[(2S,5S)-2,5-diethylphospholano]benzene; (2S,2′S,5S,5′S)-2,2′,5,5′-四乙基-1,1′-(邻亚苯基)二磷烷; (S,S)-乙基-DUPHOS; (+)-1,2-双[(2S,5S)-2,5-二乙基膦烷基]苯

Database IDs

• CAS Number: 136779-28-7
• MDL Number: MFCD00142321
• Beilstein Number: 4814174
• PubChem SID: 24884986; 24848817; 162233439
• PubChem CID: 5702640

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.78217
• LogD (pH = 7.4): 6.0301037
• Log P: 6.0478
• Molar Refractivity: 108.7338 cm^3
• Polarizability: 43.824978 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.010 g/mL at 25 °C
• Refractive Index: n20/D 1.581

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ~90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C22H36P2

DETAILS

Sigma Aldrich - 668486

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands

Sigma Aldrich - 14734

Application
DuPhos and BPE Ligands: Highly Efficient Privileged Ligands