methyl 5-bromo-2-hydroxy-3-iodobenzoate

• ChemBase ID: 50691
• Molecular Formular: C8H6BrIO3
• Molecular Mass: 356.93991
• Monoisotopic Mass: 355.85450405
• SMILES: c1(c(c(cc(c1)Br)I)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1O)I
• InChI: InChI=1S/C8H6BrIO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
• InChIKey: VSSVFOUMITYFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-hydroxy-3-iodobenzoate
• IUPAC Traditional name: methyl 5-bromo-2-hydroxy-3-iodobenzoate
• Synonyms: Methyl 5-bromo-2-hydroxy-3-iodobenzenecarboxylate

Database IDs

• CAS Number: 18071-51-7
• MDL Number: MFCD00464941
• PubChem SID: 162055454
• PubChem CID: 3613951

CALCULATED PROPERTIES

• Acid pKa: 8.199506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0199957
• LogD (pH = 7.4): 3.9575121
• Log P: 4.0208545
• Molar Refractivity: 61.0495 cm^3
• Polarizability: 23.84741 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%