4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]benzaldehyde

• ChemBase ID: 142029
• Molecular Formular: C18H11F17O2
• Molecular Mass: 582.2515944
• Monoisotopic Mass: 582.04875933
• SMILES: c1cc(ccc1C=O)OCCCC(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: O=Cc1ccc(cc1)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C18H11F17O2/c19-11(20,6-1-7-37-10-4-2-9(8-36)3-5-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,8H,1,6-7H2
• InChIKey: KOLANEVLEDPTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]benzaldehyde
• IUPAC Traditional name: 4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]benzaldehyde
• Synonyms: 4-(1H,1H,2H,2H,3H,3H-Perfluoroundecyloxy)benzaldehyde; 4-[3-(Perfluorooctyl)-1-propyloxy]benzaldehyde; 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyloxy) benzaldehyde; 4-(1H,1H,2H,2H,3H,3H-全氟十一烷氧基)苯甲醛; 4-[3-(全氟辛基)-1-丙氧基]苯甲醛; 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-十七氟十一烷氧基)苯甲醛

Database IDs

• CAS Number: 494798-73-1
• MDL Number: MFCD03788351
• PubChem SID: 24863999; 162236260
• PubChem CID: 12154169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.736293
• LogD (pH = 7.4): 7.736293
• Log P: 7.736293
• Molar Refractivity: 86.8517 cm^3
• Polarizability: 32.01301 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 60-64 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C18H11F17O2

DETAILS

Sigma Aldrich - 38456

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.