1-ethyl-4-(4-iodophenyl)benzene

• ChemBase ID: 797475
• Molecular Formular: C14H13I
• Molecular Mass: 308.15749
• Monoisotopic Mass: 308.00619842
• SMILES: c1(ccc(cc1)c1ccc(cc1)I)CC
• Canonical SMILES: CCc1ccc(cc1)c1ccc(cc1)I
• InChI: InChI=1S/C14H13I/c1-2-11-3-5-12(6-4-11)13-7-9-14(15)10-8-13/h3-10H,2H2,1H3
• InChIKey: DUQFCMVIJVWQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(4-iodophenyl)benzene
• IUPAC Traditional name: 1-ethyl-4-(4-iodophenyl)benzene
• Synonyms: 4-ETHYL-4'-IODOBIPHENYL

Database IDs

• CAS Number: 17078-76-1

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5074058
• LogD (pH = 7.4): 5.5074058
• Log P: 5.5074058
• Molar Refractivity: 74.1989 cm^3
• Polarizability: 29.773838 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%