2,5-dioxopyrrolidin-1-yl [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate

• ChemBase ID: 142206
• Molecular Formular: C20H14F13NO5
• Molecular Mass: 595.3081016
• Monoisotopic Mass: 595.06643941
• SMILES: c1cc(ccc1CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)OCc1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2
• InChIKey: XLFQCGUSTBBBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate
• Synonyms: N-[4-(1H,1H,2H,2H-Perfluorooctyl)benzyloxycarbonyloxy]succinimide; N-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyloxycarbonyloxy] succinimide; N-[4-(1H,1H,2H,2H-全氟辛基)苄氧基羰基氧基]琥珀酰亚胺; N-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)苄氧基羰酰氧基]琥珀酰亚胺

Database IDs

• CAS Number: 556050-48-7
• MDL Number: MFCD04973817
• PubChem SID: 24845862; 162236436
• PubChem CID: 10995553

CALCULATED PROPERTIES

• Acid pKa: 17.634148
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.3755946
• LogD (pH = 7.4): 6.3755946
• Log P: 6.3755946
• Molar Refractivity: 98.2138 cm^3
• Polarizability: 37.03491 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 113-118 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C20H14F13NO5

DETAILS

Sigma Aldrich - 05656

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.