1-iodo-4-phenoxybenzene

• ChemBase ID: 8316
• Molecular Formular: C12H9IO
• Molecular Mass: 296.10373
• Monoisotopic Mass: 295.96981291
• SMILES: c1ccc(Oc2ccc(cc2)I)cc1
• Canonical SMILES: Ic1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H9IO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H
• InChIKey: BDKOUDYNKRCDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-phenoxybenzene
• IUPAC Traditional name: 1-iodo-4-phenoxybenzene
• Synonyms: 4-Iododiphenyl ether

Database IDs

• CAS Number: 2974-94-9
• MDL Number: MFCD00060666
• PubChem SID: 160971623
• PubChem CID: 520399

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4024773
• LogD (pH = 7.4): 4.4024773
• Log P: 4.4024773
• Molar Refractivity: 65.6613 cm^3
• Polarizability: 25.667051 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%