4-(hydroxymethyl)-2-iodo-6-methoxyphenol

• ChemBase ID: 268701
• Molecular Formular: C8H9IO3
• Molecular Mass: 280.05973
• Monoisotopic Mass: 279.95964215
• SMILES: c1(c(cc(cc1OC)CO)I)O
• Canonical SMILES: COc1cc(CO)cc(c1O)I
• InChI: InChI=1S/C8H9IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,10-11H,4H2,1H3
• InChIKey: YQQRUTNMNAZIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2-iodo-6-methoxyphenol
• IUPAC Traditional name: 4-(hydroxymethyl)-2-iodo-6-methoxyphenol
• Synonyms: 4-(hydroxymethyl)-2-iodo-6-methoxyphenol

Database IDs

• MDL Number: MFCD00238615
• PubChem SID: 164324611
• PubChem CID: 15171834

CALCULATED PROPERTIES

• Acid pKa: 8.84368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6734086
• LogD (pH = 7.4): 1.6583601
• Log P: 1.6736039
• Molar Refractivity: 54.6805 cm^3
• Polarizability: 21.2349 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%