3-(4-fluorophenyl)oxan-3-ol

• ChemBase ID: 244974
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: C1(c2ccc(cc2)F)(O)COCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCCOC1
• InChI: InChI=1S/C11H13FO2/c12-10-4-2-9(3-5-10)11(13)6-1-7-14-8-11/h2-5,13H,1,6-8H2
• InChIKey: MYUNKUWZTQLLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)oxan-3-ol
• IUPAC Traditional name: 3-(4-fluorophenyl)oxan-3-ol
• Synonyms: 3-(4-fluorophenyl)oxan-3-ol

Database IDs

• MDL Number: MFCD19670464
• PubChem SID: 164300884
• PubChem CID: 64173481

CALCULATED PROPERTIES

• Acid pKa: 13.2872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6909558
• LogD (pH = 7.4): 1.6909552
• Log P: 1.6909558
• Molar Refractivity: 51.2346 cm^3
• Polarizability: 19.794098 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%