4-hydroxy-3,5-diiodobenzoic acid

• ChemBase ID: 108346
• Molecular Formular: C7H4I2O3
• Molecular Mass: 389.9138
• Monoisotopic Mass: 389.82498999
• SMILES: OC(=O)c1cc(I)c(O)c(I)c1
• Canonical SMILES: OC(=O)c1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
• InChIKey: XREKTVACBXQCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-diiodobenzoic acid
• IUPAC Traditional name: 4-hydroxy-3,5-diiodobenzoic acid
• Synonyms: 4-Hydroxy-3,5-diiodobenzoic Acid; Ioxynil Acid; M and B 10903; NSC 1497; 3,5-DIIODO-4-HYDROXYBENZOIC ACID; 3,5-Diiodo-4-hydroxybenzoic acid; 4-Hydroxy-3,5-diiodobenzoic acid; 3,5-二碘-4-羟基苯甲酸

Database IDs

• CAS Number: 618-76-8
• EC Number: 210-562-0
• MDL Number: MFCD00016532
• Beilstein Number: 2212145
• PubChem SID: 162094433
• PubChem CID: 12065

CALCULATED PROPERTIES

• Acid pKa: 4.1253424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7915168
• LogD (pH = 7.4): -0.14387172
• Log P: 3.1851523
• Molar Refractivity: 62.0201 cm^3
• Polarizability: 24.276651 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: ca 275°C dec.

Safety Information

• Storage Warning: Light Sensitive
• RTECS: DG8597500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05207029

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - D455120

Used in the preparation of Thyroid hormone analogues.