1-iodo-4-(4-propylphenyl)benzene

• ChemBase ID: 797476
• Molecular Formular: C15H15I
• Molecular Mass: 322.18407
• Monoisotopic Mass: 322.02184848
• SMILES: c1(ccc(cc1)c1ccc(cc1)CCC)I
• Canonical SMILES: CCCc1ccc(cc1)c1ccc(cc1)I
• InChI: InChI=1S/C15H15I/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h4-11H,2-3H2,1H3
• InChIKey: MKDLYSABBHXXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-(4-propylphenyl)benzene
• IUPAC Traditional name: 1-iodo-4-(4-propylphenyl)benzene
• Synonyms: 4-Iodo-4'-propylbiphenyl

Database IDs

• CAS Number: 782477-81-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.9519744
• LogD (pH = 7.4): 5.9519744
• Log P: 5.9519744
• Molar Refractivity: 78.7999 cm^3
• Polarizability: 31.611456 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%; 98%