1-iodo-4-(4-methylphenyl)benzene

• ChemBase ID: 52966
• Molecular Formular: C13H11I
• Molecular Mass: 294.13091
• Monoisotopic Mass: 293.99054835
• SMILES: c1c(ccc(c1)c1ccc(cc1)C)I
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)I
• InChI: InChI=1S/C13H11I/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-9H,1H3
• InChIKey: XFPXXEIIWWYHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-(4-methylphenyl)benzene
• IUPAC Traditional name: 1-iodo-4-(4-methylphenyl)benzene
• Synonyms: 4-Iodo-4'-methylbiphenyl

Database IDs

• CAS Number: 55290-86-3
• MDL Number: MFCD00457077
• PubChem SID: 162057729
• PubChem CID: 15100103

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.062837
• LogD (pH = 7.4): 5.062837
• Log P: 5.062837
• Molar Refractivity: 69.5979 cm^3
• Polarizability: 27.937845 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%