{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]phenyl}methanol

• ChemBase ID: 142026
• Molecular Formular: C18H13F17O2
• Molecular Mass: 584.2674744
• Monoisotopic Mass: 584.0644094
• SMILES: c1cc(ccc1CO)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: OCc1ccc(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/C18H13F17O2/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/h2-5,36H,1,6-8H2
• InChIKey: PCXONXLXJULKDJ-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]phenyl}methanol
• IUPAC Traditional name: {4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)oxy]phenyl}methanol
• Synonyms: 4-(1H,1H,2H,2H,3H,3H-Perfluoroundecyloxy)benzyl alcohol; 4-[3-(Perfluorooctyl)-1-propyloxy]benzyl alcohol; 4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyloxy)benzyl alcohol; 4-(1H,1H,2H,2H,3H,3H-全氟十一烷氧基)苄醇; 4-[3-(全氟辛基)-1-丙氧基]苄醇; 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)苄醇

Database IDs

• CAS Number: 892155-69-0
• MDL Number: MFCD04973830
• PubChem SID: 24890383; 162236257
• PubChem CID: 16218827

CALCULATED PROPERTIES

• Acid pKa: 15.021566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.256441
• LogD (pH = 7.4): 7.256441
• Log P: 7.256441
• Molar Refractivity: 87.0836 cm^3
• Polarizability: 32.506554 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85-89 °C

Safety Information

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

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C18H13F17O2

DETAILS

Sigma Aldrich - 97071

Packaging
1 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc.