1-iodo-4-(2-phenylethoxy)benzene

• ChemBase ID: 238379
• Molecular Formular: C14H13IO
• Molecular Mass: 324.15689
• Monoisotopic Mass: 324.00111304
• SMILES: c1(I)ccc(cc1)OCCc1ccccc1
• Canonical SMILES: Ic1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C14H13IO/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2
• InChIKey: AVKVNUGAJHOWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-(2-phenylethoxy)benzene
• IUPAC Traditional name: 1-iodo-4-(2-phenylethoxy)benzene
• Synonyms: 1-iodo-4-(2-phenylethoxy)benzene

Database IDs

• MDL Number: MFCD18360945
• PubChem SID: 164294289
• PubChem CID: 63531634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.757653
• LogD (pH = 7.4): 4.757653
• Log P: 4.757653
• Molar Refractivity: 75.2513 cm^3
• Polarizability: 29.190058 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 5.421

Product Information

• Purity: 95%