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

• ChemBase ID: 301208
• Molecular Formular: C18H36P2
• Molecular Mass: 314.425962
• Monoisotopic Mass: 314.22922441
• SMILES: CC[C@H]1CCC(P1C(C)P1[C@H](CCC1CC)CC)CC
• Canonical SMILES: CCC1CC[C@@H](P1C(P1C(CC)CC[C@@H]1CC)C)CC
• InChI: InChI=1S/C18H36P2/c1-6-15-10-11-16(7-2)19(15)14(5)20-17(8-3)12-13-18(20)9-4/h14-18H,6-13H2,1-5H3/t14?,15-,16?,17-,18?,19?,20?/m0/s1
• InChIKey: BRGLHOOWIOMBIP-DILLSJNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2S)-2,5-diethylphospholan-1-yl]ethyl}-2,5-diethylphospholane
• IUPAC Traditional name: (2S)-1-{1-[(2S)-2,5-diethylphospholan-1-yl]ethyl}-2,5-diethylphospholane
• Synonyms: (S,S)-Ethyl-BPE; (-)-1,2-Bis[(2S,5S)-2,5-diethyl-1-phospholanyl]ethane

Database IDs

• CAS Number: 136779-27-6
• MDL Number: MFCD01073769

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.625898
• LogD (pH = 7.4): 3.7703362
• Log P: 5.1212
• Molar Refractivity: 102.5838 cm^3
• Polarizability: 37.885868 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 104-106°C/0.05mm
• Refractive Index: 1.5240
• Optical Rotation: -320 (c=1 in hexane)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN2845
• Hazard Class: 4.2
• Packing Group: I
• Risk Statements: 17-36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H250-H315-H319-H335
• GHS Precautionary statements: P210-P222-P305+P351+P338-P405-P422-P501

Product Information

• Purity: 97+%