5-bromo-3-iodo-2-methoxybenzoic acid

• ChemBase ID: 50729
• Molecular Formular: C8H6BrIO3
• Molecular Mass: 356.93991
• Monoisotopic Mass: 355.85450405
• SMILES: c1(c(c(cc(c1)Br)I)OC)C(=O)O
• Canonical SMILES: COc1c(I)cc(cc1C(=O)O)Br
• InChI: InChI=1S/C8H6BrIO3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
• InChIKey: KEQKAEQOVTURLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodo-2-methoxybenzoic acid
• IUPAC Traditional name: 5-bromo-3-iodo-2-methoxybenzoic acid
• Synonyms: 5-Bromo-3-iodo-2-methoxybenzenecarboxylic acid

Database IDs

• MDL Number: MFCD14581641
• PubChem SID: 162055492
• PubChem CID: 45588426

CALCULATED PROPERTIES

• Acid pKa: 3.4358315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1175823
• LogD (pH = 7.4): -0.22272173
• Log P: 3.1708546
• Molar Refractivity: 60.7627 cm^3
• Polarizability: 23.695566 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%