{4-[(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxy]phenyl}methanol

• ChemBase ID: 142323
• Molecular Formular: C14H13F9O2
• Molecular Mass: 384.2374488
• Monoisotopic Mass: 384.07718364
• SMILES: c1cc(ccc1CO)OCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCc1ccc(cc1)OCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H13F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)6-1-7-25-10-4-2-9(8-24)3-5-10/h2-5,24H,1,6-8H2
• InChIKey: FVFREHJGVAWXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxy]phenyl}methanol
• IUPAC Traditional name: {4-[(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)oxy]phenyl}methanol
• Synonyms: 4-(1H,1H,2H,2H,3H,3H-Perfluoroheptyloxy)benzyl alcohol; 4-[3-(Perfluorobutyl)-1-propyloxy]benzyl alcohol; 4-(4,4,5,5,6,6,7,7,7-Nonafluoroheptyloxy)benzyl alcohol; 4-(1H,1H,2H,2H,3H,3H-全氟庚氧基)苄醇; 4-[3-(全氟丁基)-1-丙氧基]苄醇; 4-(4,4,5,5,6,6,7,7,7-九氟庚氧基)苄醇

Database IDs

• CAS Number: 892154-51-7
• MDL Number: MFCD04973805
• PubChem SID: 24845170; 162236553
• PubChem CID: 16211017

CALCULATED PROPERTIES

• Acid pKa: 15.021566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4538703
• LogD (pH = 7.4): 4.4538703
• Log P: 4.4538703
• Molar Refractivity: 68.4116 cm^3
• Polarizability: 25.223186 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C

Safety Information

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

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C14H13F9O2

DETAILS

Sigma Aldrich - 01452

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.