4-phenyloxan-4-ol

• ChemBase ID: 273614
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C1(c2ccccc2)(CCOCC1)O
• Canonical SMILES: OC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C11H14O2/c12-11(6-8-13-9-7-11)10-4-2-1-3-5-10/h1-5,12H,6-9H2
• InChIKey: SFZFKBASNCZZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyloxan-4-ol
• IUPAC Traditional name: 4-phenyloxan-4-ol
• Synonyms: 4-phenyloxan-4-ol

Database IDs

• MDL Number: MFCD00729123
• PubChem SID: 164329524
• PubChem CID: 2741305

CALCULATED PROPERTIES

• Acid pKa: 13.931854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0908508
• LogD (pH = 7.4): 1.0908507
• Log P: 1.0908508
• Molar Refractivity: 51.239 cm^3
• Polarizability: 20.111345 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%