methyl 3-hydroxy-5-iodobenzoate

• ChemBase ID: 798771
• Molecular Formular: C8H7IO3
• Molecular Mass: 278.04385
• Monoisotopic Mass: 277.94399208
• SMILES: c1(C(=O)OC)cc(cc(c1)I)O
• Canonical SMILES: COC(=O)c1cc(O)cc(c1)I
• InChI: InChI=1S/C8H7IO3/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,10H,1H3
• InChIKey: PAVBUMACMQHDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-5-iodobenzoate
• IUPAC Traditional name: methyl 3-hydroxy-5-iodobenzoate
• Synonyms: methyl 3-hydroxy-5-iodobenzoate

Database IDs

• CAS Number: 50765-22-5

CALCULATED PROPERTIES

• Acid pKa: 8.501981
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.601673
• LogD (pH = 7.4): 2.5692933
• Log P: 2.602102
• Molar Refractivity: 53.4267 cm^3
• Polarizability: 20.693993 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%