4-(4-iodophenyl)phenol

• ChemBase ID: 286802
• Molecular Formular: C12H9IO
• Molecular Mass: 296.10373
• Monoisotopic Mass: 295.96981291
• SMILES: Oc1ccc(c2ccc(I)cc2)cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)I
• InChI: InChI=1S/C12H9IO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
• InChIKey: WJXIAMCDWSUSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodophenyl)phenol
• IUPAC Traditional name: 4-(4-iodophenyl)phenol
• Synonyms: 4'-Iodo-[1,1'-biphenyl]-4-ol; 4-(4-Iodophenyl)phenol; 4-Hydroxy-4'-iodobiphenyl; 4-羟基-4'-碘联苯

Database IDs

• CAS Number: 29558-78-9
• MDL Number: MFCD02258843
• PubChem SID: 180672333
• PubChem CID: 2064030

CALCULATED PROPERTIES

• Acid pKa: 9.887755
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2458324
• LogD (pH = 7.4): 4.244448
• Log P: 4.2458506
• Molar Refractivity: 66.5376 cm^3
• Polarizability: 26.816391 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98+%