4-hydroxy-3-iodobenzoic acid

• ChemBase ID: 92935
• Molecular Formular: C7H5IO3
• Molecular Mass: 264.01727
• Monoisotopic Mass: 263.92834202
• SMILES: OC(=O)c1cc(c(cc1)O)I
• Canonical SMILES: OC(=O)c1ccc(c(c1)I)O
• InChI: InChI=1S/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
• InChIKey: BJZXBZGGLXHODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-iodobenzoic acid
• IUPAC Traditional name: 4-hydroxy-3-iodobenzoic acid
• Synonyms: 4-Hydroxy-3-iodobenzoic acid

Database IDs

• CAS Number: 37470-46-5
• MDL Number: MFCD00234263
• PubChem SID: 162079633
• PubChem CID: 449473

CALCULATED PROPERTIES

• Acid pKa: 4.2539682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.988138
• LogD (pH = 7.4): -0.76676816
• Log P: 2.256208
• Molar Refractivity: 48.6576 cm^3
• Polarizability: 18.699337 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant