4-(4-hydroxyphenoxy)-3,5-diiodobenzaldehyde

• ChemBase ID: 167904
• Molecular Formular: C13H8I2O3
• Molecular Mass: 466.00976
• Monoisotopic Mass: 465.85629012
• SMILES: c1(ccc(cc1)Oc1c(cc(cc1I)C=O)I)O
• Canonical SMILES: O=Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O
• InChI: InChI=1S/C13H8I2O3/c14-11-5-8(7-16)6-12(15)13(11)18-10-3-1-9(17)2-4-10/h1-7,17H
• InChIKey: APQONMRPJGSIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenoxy)-3,5-diiodobenzaldehyde
• IUPAC Traditional name: 4-(4-hydroxyphenoxy)-3,5-diiodobenzaldehyde
• Synonyms: 4-(4-Hydroxyphenoxy)-3,5-diiodo-benzaldehyde; 3,5-Diiodo Thyroaldehyde

Database IDs

• CAS Number: 2828-49-1
• PubChem SID: 162262037
• PubChem CID: 71316283

CALCULATED PROPERTIES

• Acid pKa: 9.669253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7403297
• LogD (pH = 7.4): 4.738042
• Log P: 4.740359
• Molar Refractivity: 87.5887 cm^3
• Polarizability: 33.719975 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Powder

DETAILS

Toronto Research Chemicals - D455130

3,5,3',5'-Tetraiodo Thyroaldehyde (T293135) derivative.