pentafluorophenyl diphenylphosphinate

• ChemBase ID: 140091
• Molecular Formular: C18H10F5O2P
• Molecular Mass: 384.236577
• Monoisotopic Mass: 384.03385729
• SMILES: c1ccc(cc1)P(=O)(c1ccccc1)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(OP(=O)(c2ccccc2)c2ccccc2)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H10F5O2P/c19-13-14(20)16(22)18(17(23)15(13)21)25-26(24,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
• InChIKey: OOWSDKUFKGVADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl diphenylphosphinate
• IUPAC Traditional name: pentafluorophenyl diphenylphosphinate
• Synonyms: Diphenylphosphinic acid pentafluorophenyl ester; Pentafluorophenyl diphenylphosphinate; 五氟苯基二苯基磷酸酯

Database IDs

• CAS Number: 138687-69-1
• MDL Number: MFCD00192380
• PubChem SID: 24866201; 162234335
• PubChem CID: 4652311

CALCULATED PROPERTIES

• Molar Refractivity: 85.498 cm^3
• Polarizability: 32.08652 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7239
• LogD (pH = 7.4): 5.7239
• Log P: 5.7239

PROPERTIES

Physical Property

• Melting Point: 47-50 °C(lit.)

Safety Information

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

Product Information

• Linear Formula: (C6H5)2P(O)OC6F5

DETAILS

Sigma Aldrich - 418080

Packaging
1, 5 g in glass bottle
Application
Catalyst involved in coupling and macrocyclization1Reagent used in:
• Fmoc solid-phase synthesis2
• Synthesis of phorboxazoles3, furan-based cyclic homoligopeptides4, and ziziphine N5