2-(4-phenylphenoxymethyl)oxirane

• ChemBase ID: 123855
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O1C(C1)COc1ccc(c2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C15H14O2/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)16-10-15-11-17-15/h1-9,15H,10-11H2
• InChIKey: GXANCFOKAWEPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-phenylphenoxymethyl)oxirane
• Synonyms: 2-(([1,1'-biphenyl]-4-yloxy)methyl)oxirane; 2-[(1,1'-biphenyl-4-yloxy)methyl]oxirane

Database IDs

• CAS Number: 4698-96-8
• MDL Number: MFCD01709498
• PubChem SID: 162218208
• PubChem CID: 107325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3040664
• LogD (pH = 7.4): 3.3040664
• Log P: 3.3040664
• Molar Refractivity: 66.4021 cm^3
• Polarizability: 27.498522 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.516

Product Information

• Purity: 95%