1-fluoro-4-(3-iodophenoxy)benzene

• ChemBase ID: 7270
• Molecular Formular: C12H8FIO
• Molecular Mass: 314.0941932
• Monoisotopic Mass: 313.9603911
• SMILES: c1c(ccc(c1)Oc1cc(ccc1)I)F
• Canonical SMILES: Fc1ccc(cc1)Oc1cccc(c1)I
• InChI: InChI=1S/C12H8FIO/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H
• InChIKey: JMULVRBKALQNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(3-iodophenoxy)benzene
• IUPAC Traditional name: 1-fluoro-4-(3-iodophenoxy)benzene
• Synonyms: 4-Fluoro-3'-iododiphenyl ether

Database IDs

• CAS Number: 188534-09-0
• MDL Number: MFCD00236611
• PubChem SID: 160970577
• PubChem CID: 2737345

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5451794
• LogD (pH = 7.4): 4.5451794
• Log P: 4.5451794
• Molar Refractivity: 65.8777 cm^3
• Polarizability: 25.465214 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false