[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methanol

• ChemBase ID: 142208
• Molecular Formular: C15H11F13O
• Molecular Mass: 454.2264816
• Monoisotopic Mass: 454.06023183
• SMILES: c1cc(ccc1CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO
• Canonical SMILES: OCc1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C15H11F13O/c16-10(17,6-5-8-1-3-9(7-29)4-2-8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-4,29H,5-7H2
• InChIKey: ZLZILVFJEAYPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methanol
• IUPAC Traditional name: [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methanol
• Synonyms: 4-(1H,1H,2H,2H-Perfluorooctyl)benzyl alcohol; 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyl alcohol; 4-(1H,1H,2H,2H-全氟辛基)苄醇; 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)苄醇

Database IDs

• CAS Number: 356055-76-0
• MDL Number: MFCD03788329
• PubChem SID: 24850162; 162236438
• PubChem CID: 16211365

CALCULATED PROPERTIES

• Acid pKa: 15.050114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.0914865
• LogD (pH = 7.4): 6.0914865
• Log P: 6.0914865
• Molar Refractivity: 71.654 cm^3
• Polarizability: 26.255259 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C15H11F13O

DETAILS

Sigma Aldrich - 16638

Packaging
1, 5 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.