{4-[(pentafluorophenyl)methoxy]phenyl}methanol

• ChemBase ID: 99493
• Molecular Formular: C14H9F5O2
• Molecular Mass: 304.212076
• Monoisotopic Mass: 304.05227063
• SMILES: OCc1ccc(cc1)OCc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: OCc1ccc(cc1)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H9F5O2/c15-10-9(11(16)13(18)14(19)12(10)17)6-21-8-3-1-7(5-20)2-4-8/h1-4,20H,5-6H2
• InChIKey: TZUNQAJUXKQIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(pentafluorophenyl)methoxy]phenyl}methanol
• IUPAC Traditional name: {4-[(pentafluorophenyl)methoxy]phenyl}methanol
• Synonyms: 4-(Pentafluorobenzyloxy)benzyl alcohol

Database IDs

• MDL Number: MFCD09749654
• PubChem SID: 162085758
• PubChem CID: 26986005

CALCULATED PROPERTIES

• Acid pKa: 15.019612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4862075
• LogD (pH = 7.4): 3.4862075
• Log P: 3.4862075
• Molar Refractivity: 65.0317 cm^3
• Polarizability: 23.717115 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic