[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methanol

• ChemBase ID: 135821
• Molecular Formular: C13H11F9O
• Molecular Mass: 354.2114688
• Monoisotopic Mass: 354.06661895
• SMILES: c1cc(ccc1CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CO
• Canonical SMILES: OCc1ccc(cc1)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H11F9O/c14-10(15,11(16,17)12(18,19)13(20,21)22)6-5-8-1-3-9(7-23)4-2-8/h1-4,23H,5-7H2
• InChIKey: RCEZZFWALYXONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methanol
• IUPAC Traditional name: [4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methanol
• Synonyms: 4-(1H,1H,2H,2H-Perfluorohexyl)benzyl alcohol; 4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)benzyl alcohol; 4-(1H,1H,2H,2H-全氟己基)苄醇; 4-(3,3,4,4,5,5,6,6,6-九氟己基)苄醇

Database IDs

• CAS Number: 892154-66-4
• MDL Number: MFCD04973810
• PubChem SID: 24846178; 162230092
• PubChem CID: 16211129

CALCULATED PROPERTIES

• Acid pKa: 15.050114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6902013
• LogD (pH = 7.4): 4.6902013
• Log P: 4.6902013
• Molar Refractivity: 62.318 cm^3
• Polarizability: 22.624832 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40 °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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (GC)
• Empirical Formula (Hill Notation): C13H11F9O

DETAILS

Sigma Aldrich - 08431

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.