3-hydroxy-2,4,6-triiodobenzoic acid

• ChemBase ID: 293758
• Molecular Formular: C7H3I3O3
• Molecular Mass: 515.81033
• Monoisotopic Mass: 515.72163796
• SMILES: O=C(O)c1c(I)cc(I)c(O)c1I
• Canonical SMILES: OC(=O)c1c(I)cc(c(c1I)O)I
• InChI: InChI=1S/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)
• InChIKey: GIAVHGFPMPSIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,4,6-triiodobenzoic acid
• IUPAC Traditional name: 3-hydroxy-2,4,6-triiodobenzoic acid
• Synonyms: 3-Hydroxy-2,4,6-triiodobenzoic acid; 2,4,6-Triiodo-3-hydroxybenzoic acid; 3-Hydroxy-2,4,6-triiodobenzoic acid; 3-羟基-2,4,6-三碘苯甲酸

Database IDs

• CAS Number: 53279-72-4
• EC Number: 258-457-9
• MDL Number: MFCD00020305
• Beilstein Number: 2113494
• PubChem SID: 180679289
• PubChem CID: 96627

CALCULATED PROPERTIES

• Acid pKa: 2.2474694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0304265
• LogD (pH = 7.4): 0.008400851
• Log P: 4.1140966
• Molar Refractivity: 75.3826 cm^3
• Polarizability: 29.906723 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 211-215°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%