(acetyloxy)[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]iodanium acetate

• ChemBase ID: 142121
• Molecular Formular: C20H14F17IO4
• Molecular Mass: 768.2000844
• Monoisotopic Mass: 767.96653667
• SMILES: CC(=O)[O-].CC(=O)O[I+]c1ccc(cc1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(=O)O[I+]c1ccc(cc1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[O-]C(=O)C
• InChI: InChI=1S/C18H11F17IO2.C2H4O2/c1-8(37)38-36-10-4-2-9(3-5-10)6-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35;1-2(3)4/h2-5H,6-7H2,1H3;1H3,(H,3,4)/q+1;/p-1
• InChIKey: SGTQRUYUYBGLJM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]iodanium acetate
• IUPAC Traditional name: (acetyloxy)[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]iodanium acetate
• Synonyms: 1-(Diacetoxyiodo)-4-(1H,1H,2H,2H-perfluorodecyl)benzene; 1-(Diacetoxyiodo)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene; 1-(二乙酰氧基碘代)-4-(1H,1H,2H,2H-全氟癸基)苯; 1-(二乙酰氧基碘代)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基)苯

Database IDs

• MDL Number: MFCD06798169
• PubChem SID: 24850068; 162236352
• PubChem CID: 71310714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.546488
• LogD (pH = 7.4): 8.546488
• Log P: 8.546488
• Molar Refractivity: 98.6473 cm^3
• Polarizability: 40.677094 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 172-177 °C (D)

Safety Information

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

Product Information

• Purity: ≥90%
• Grade: technical
• Empirical Formula (Hill Notation): C20H14F17IO4

DETAILS

Sigma Aldrich - 16429

Packaging
1 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.