1-(4-iodophenyl)-4-pentylbenzene

• ChemBase ID: 797478
• Molecular Formular: C17H19I
• Molecular Mass: 350.23723
• Monoisotopic Mass: 350.05314861
• SMILES: c1(ccc(cc1)c1ccc(cc1)I)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)c1ccc(cc1)I
• InChI: InChI=1S/C17H19I/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18)13-11-16/h6-13H,2-5H2,1H3
• InChIKey: NKDQJNFQJQGYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)-4-pentylbenzene
• IUPAC Traditional name: 1-(4-iodophenyl)-4-pentylbenzene
• Synonyms: 4-Pentyl-4'-iodobiphenyl

Database IDs

• CAS Number: 69971-79-5

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.8411117
• LogD (pH = 7.4): 6.8411117
• Log P: 6.8411117
• Molar Refractivity: 88.0019 cm^3
• Polarizability: 35.28951 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%