5-(hydroxymethyl)-2-iodophenol

• ChemBase ID: 92181
• Molecular Formular: C7H7IO2
• Molecular Mass: 250.03375
• Monoisotopic Mass: 249.94907746
• SMILES: Ic1c(cc(cc1)CO)O
• Canonical SMILES: OCc1ccc(c(c1)O)I
• InChI: InChI=1S/C7H7IO2/c8-6-2-1-5(4-9)3-7(6)10/h1-3,9-10H,4H2
• InChIKey: VIWWSAGABDIIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-iodophenol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-iodophenol
• Synonyms: 5-(hydroxymethyl)-2-iodophenol; 3-Hydroxy-4-iodobenzyl alcohol; (3-Hydroxy-4-iodophenyl)methanol; 5-(Hydroxymethyl)-2-iodophenol 97%

Database IDs

• CAS Number: 773869-57-1
• MDL Number: MFCD06202863
• PubChem SID: 162078879
• PubChem CID: 18525941

CALCULATED PROPERTIES

• Acid pKa: 8.246645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8305029
• LogD (pH = 7.4): 1.7738943
• Log P: 1.8312752
• Molar Refractivity: 48.2173 cm^3
• Polarizability: 18.66861 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147.5-148.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%