4-(hydroxymethyl)-2,6-diiodophenol

• ChemBase ID: 170478
• Molecular Formular: C7H6I2O2
• Molecular Mass: 375.93028
• Monoisotopic Mass: 375.84572543
• SMILES: c1(c(c(cc(c1)CO)I)O)I
• Canonical SMILES: OCc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C7H6I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,10-11H,3H2
• InChIKey: VJXBYCZCWPIBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2,6-diiodophenol
• IUPAC Traditional name: 4-(hydroxymethyl)-2,6-diiodophenol
• Synonyms: 4-Hydroxy-3,5-diiodo-benzenemethanol; 4-Hydroxy-3,5-diiodobenzyl Alcohol

Database IDs

• CAS Number: 37987-26-1
• PubChem SID: 164226388
• PubChem CID: 11057881

CALCULATED PROPERTIES

• Acid pKa: 7.2267914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7522101
• LogD (pH = 7.4): 2.368895
• Log P: 2.7602196
• Molar Refractivity: 61.5798 cm^3
• Polarizability: 24.205318 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 134-136°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H941435

Intermediate in the production of Thyroxine