4-(4-hydroxy-3-iodophenyl)benzonitrile

• ChemBase ID: 113079
• Molecular Formular: C13H8INO
• Molecular Mass: 321.11319
• Monoisotopic Mass: 320.96506188
• SMILES: N#Cc1ccc(c2cc(c(cc2)O)I)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(c(c1)I)O
• InChI: InChI=1S/C13H8INO/c14-12-7-11(5-6-13(12)16)10-3-1-9(8-15)2-4-10/h1-7,16H
• InChIKey: GGJLASJZXUIMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-3-iodophenyl)benzonitrile
• IUPAC Traditional name: 4-(4-hydroxy-3-iodophenyl)benzonitrile
• Synonyms: 4-(4-hydroxy-3-iodophenyl)benzonitrile; 4'-Hydroxy-3'-iodo-biphenyl-4-carbonitrile

Database IDs

• CAS Number: 460746-47-8
• PubChem SID: 162097918
• PubChem CID: 10358676

CALCULATED PROPERTIES

• Acid pKa: 7.725767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.099389
• LogD (pH = 7.4): 3.9353242
• Log P: 4.1019464
• Molar Refractivity: 72.2592 cm^3
• Polarizability: 28.68466 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%; 97%