(4-phenoxybutoxy)benzene

• ChemBase ID: 291837
• Molecular Formular: C16H18O2
• Molecular Mass: 242.31292
• Monoisotopic Mass: 242.13067982
• SMILES: C(CCOc1ccccc1)COc1ccccc1
• Canonical SMILES: C(COc1ccccc1)CCOc1ccccc1
• InChI: InChI=1S/C16H18O2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
• InChIKey: PMVVWYMWJBCMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenoxybutoxy)benzene
• IUPAC Traditional name: (4-phenoxybutoxy)benzene
• Synonyms: 1,4-Diphenoxybutane

Database IDs

• CAS Number: 3459-88-9
• MDL Number: MFCD00030040
• PubChem SID: 180677368
• PubChem CID: 137944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.036947
• LogD (pH = 7.4): 4.036947
• Log P: 4.036947
• Molar Refractivity: 72.5834 cm^3
• Polarizability: 28.67015 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%