1-chloro-4-(4-iodophenoxy)benzene

• ChemBase ID: 75413
• Molecular Formular: C12H8ClIO
• Molecular Mass: 330.54879
• Monoisotopic Mass: 329.93084056
• SMILES: O(c1ccc(cc1)Cl)c1ccc(cc1)I
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1)I
• InChI: InChI=1S/C12H8ClIO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H
• InChIKey: TVALFKNJYMGMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(4-iodophenoxy)benzene
• IUPAC Traditional name: 1-chloro-4-(4-iodophenoxy)benzene
• Synonyms: 1-Chloro-4-(4-iodophenoxy)benzene; 4-Chloro-4'-iododiphenyl ether 99%

Database IDs

• CAS Number: 854257-01-5
• MDL Number: MFCD06796299
• PubChem SID: 162040331
• PubChem CID: 19351990

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.006522
• LogD (pH = 7.4): 5.006522
• Log P: 5.006522
• Molar Refractivity: 70.4661 cm^3
• Polarizability: 27.6116 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 60-63°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold