2-phenyloxan-4-ol

• ChemBase ID: 242404
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C1(CC(CCO1)O)c1ccccc1
• Canonical SMILES: OC1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C11H14O2/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
• InChIKey: VPXLNWRTGPPGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyloxan-4-ol
• IUPAC Traditional name: 2-phenyloxan-4-ol
• Synonyms: 2-phenyloxan-4-ol

Database IDs

• MDL Number: MFCD12025409
• PubChem SID: 164298314
• PubChem CID: 10329884

CALCULATED PROPERTIES

• Acid pKa: 15.090446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2268492
• LogD (pH = 7.4): 1.2268492
• Log P: 1.2268492
• Molar Refractivity: 51.0196 cm^3
• Polarizability: 20.111792 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%