4-phenyloxane

• ChemBase ID: 63942
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: c1(ccccc1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C11H14O/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11H,6-9H2
• InChIKey: ONWZSVWXPXFCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyloxane
• IUPAC Traditional name: 4-phenyloxane
• Synonyms: 4-Phenyl-tetrahydro-2H-pyran

Database IDs

• CAS Number: 20638-52-2
• MDL Number: MFCD17019332
• PubChem SID: 162029681
• PubChem CID: 140726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3957386
• LogD (pH = 7.4): 2.3957386
• Log P: 2.3957386
• Molar Refractivity: 49.7981 cm^3
• Polarizability: 19.439493 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%