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

• ChemBase ID: 142325
• Molecular Formular: C16H13F13O2
• Molecular Mass: 484.2524616
• Monoisotopic Mass: 484.07079652
• SMILES: c1cc(ccc1CO)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCc1ccc(cc1)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C16H13F13O2/c17-11(18,6-1-7-31-10-4-2-9(8-30)3-5-10)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-5,30H,1,6-8H2
• InChIKey: PLXJZTAXKGDVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]phenyl}methanol
• IUPAC Traditional name: {4-[(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)oxy]phenyl}methanol
• Synonyms: 4-(1H,1H,2H,2H,3H,3H-Perfluorononyloxy)benzyl alcohol; 4-[3-(Perfluorohexyl)-1-propyloxy]benzyl alcohol; 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyloxy)benzyl alcohol; 4-(1H,1H,2H,2H,3H,3H-全氟壬基氧)苄醇; 4-[3-(全氟己基)-1-丙氧基]苄醇; 4-(4,4,5,5,6,6,7,7,8,8,9,9,9-十三氟壬基氧)苄醇

Database IDs

• CAS Number: 957206-65-4
• MDL Number: MFCD04973816
• PubChem SID: 24885390; 162236555
• PubChem CID: 53412058

CALCULATED PROPERTIES

• Acid pKa: 15.021566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8551555
• LogD (pH = 7.4): 5.8551555
• Log P: 5.8551555
• Molar Refractivity: 77.7476 cm^3
• Polarizability: 28.826252 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

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): C16H13F13O2

DETAILS

Sigma Aldrich - 67772

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.