3-(hydroxymethyl)-4-iodophenol

• ChemBase ID: 101813
• Molecular Formular: C7H7IO2
• Molecular Mass: 250.03375
• Monoisotopic Mass: 249.94907746
• SMILES: c1(c(ccc(c1)O)I)CO
• Canonical SMILES: OCc1cc(O)ccc1I
• InChI: InChI=1S/C7H7IO2/c8-7-2-1-6(10)3-5(7)4-9/h1-3,9-10H,4H2
• InChIKey: BXWYBXMOICALJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-4-iodophenol
• IUPAC Traditional name: 3-(hydroxymethyl)-4-iodophenol
• Synonyms: 3-(hydroxymethyl)-4-iodophenol

Database IDs

• CAS Number: 915707-73-2
• MDL Number: MFCD09065032
• PubChem SID: 162088405
• PubChem CID: 24229780

CALCULATED PROPERTIES

• Acid pKa: 8.938732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.831118
• LogD (pH = 7.4): 1.8189676
• Log P: 1.8312752
• Molar Refractivity: 48.2173 cm^3
• Polarizability: 18.65948 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%