1-butyl-4-(4-iodophenyl)benzene

• ChemBase ID: 797477
• Molecular Formular: C16H17I
• Molecular Mass: 336.21065
• Monoisotopic Mass: 336.03749854
• SMILES: c1(ccc(cc1)c1ccc(cc1)I)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(cc1)I
• InChI: InChI=1S/C16H17I/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h5-12H,2-4H2,1H3
• InChIKey: KTEKHPDWAMYUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-(4-iodophenyl)benzene
• IUPAC Traditional name: 1-butyl-4-(4-iodophenyl)benzene
• Synonyms: 4-Butyl-4'-iodobiphenyl

Database IDs

• CAS Number: 199982-02-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.396543
• LogD (pH = 7.4): 6.396543
• Log P: 6.396543
• Molar Refractivity: 83.4009 cm^3
• Polarizability: 33.450092 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%; 98%