2-hydroxy-3,5-diiodobenzoic acid

• ChemBase ID: 4229
• Molecular Formular: C7H4I2O3
• Molecular Mass: 389.9138
• Monoisotopic Mass: 389.82498999
• SMILES: OC(=O)c1c(O)c(I)cc(I)c1
• Canonical SMILES: Ic1cc(I)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
• InChIKey: DHZVWQPHNWDCFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-diiodobenzoic acid
• IUPAC Traditional name: 3,5-diiodosalicylic acid
• Synonyms: 2-HYDROXY-3,5-DIIODOBENZOIC ACID; 3,5-DIIODO-2-HYDROXYBENZOIC ACID; 3,5-DIIODOSALICYLIC ACID LITHIUM SALT; 2-Hydroxy-3,5-diiodobenzoic acid; 3,5-Diiodo-2-hydroxybenzoic acid; 3,5-Diiodosalicylic acid; 3,5-二碘邻羟基苯甲酸; 2-羟基-3,5-二碘苯甲酸; 3,5-二碘邻羟基苯甲酸; 3,5-二碘水杨酸

Database IDs

• CAS Number: 133-91-5; 653-14-5
• EC Number: 205-124-0
• MDL Number: MFCD00002444
• Beilstein Number: 2615358
• Merck Index: 143190
• PubChem SID: 24893385; 160967661; 46507861
• PubChem CID: 8631

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5074565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9529121
• LogD (pH = 7.4): 0.32389992
• Log P: 3.8351524
• Molar Refractivity: 62.0201 cm^3
• Polarizability: 24.269121 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.13
• LOG S: -3.4
• Solubility (Water): 1.55e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 220-230 °C (dec.)(lit.); 228-234°C

Safety Information

• Storage Condition: 0°C, Desiccate
• Storage Warning: Light Sensitive
• RTECS: VO2800000
• European Hazard Symbols: Corrosive (C); Flammable (F); X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38; R:14/15-34
• Safety Statements: 26-36; 26-36/37; S:8-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (T); 97%; 99%
• Grade: purum
• Ignition Residue: ≤0.1%
• Linear Formula: I2C6H2(OH)CO2H

DETAILS

MP Biomedicals - 05215031

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157752

Lithium Salt
Crystalline

DrugBank - DB04674

Drug information: experimental

Sigma Aldrich - D124001

Packaging
25 g in poly bottle

Sigma Aldrich - 38030

Other Notes
A soluble surfactant1