[2-(oxan-4-yloxy)phenyl]methanol

• ChemBase ID: 101338
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(OC2CCOCC2)c(CO)cccc1
• Canonical SMILES: OCc1ccccc1OC1CCOCC1
• InChI: InChI=1S/C12H16O3/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11,13H,5-9H2
• InChIKey: RMRHXMQGVDIPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(oxan-4-yloxy)phenyl]methanol
• IUPAC Traditional name: [2-(oxan-4-yloxy)phenyl]methanol
• Synonyms: [2-(tetrahydropyran-4-yloxy)phenyl]methanol

Database IDs

• CAS Number: 478189-93-4
• MDL Number: MFCD09064960
• PubChem SID: 162088252
• PubChem CID: 22932192

CALCULATED PROPERTIES

• Acid pKa: 14.704281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0094109
• LogD (pH = 7.4): 1.0094109
• Log P: 1.0094109
• Molar Refractivity: 57.8126 cm^3
• Polarizability: 22.631325 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%