2,3,5-triiodobenzoic acid sodium

• ChemBase ID: 133372
• Molecular Formular: C7H3I3NaO2
• Molecular Mass: 522.8007
• Monoisotopic Mass: 522.71649262
• SMILES: c1c(cc(c(c1C(=O)O)I)I)I.[Na]
• Canonical SMILES: Ic1cc(I)c(c(c1)C(=O)O)I.[Na]
• InChI: InChI=1S/C7H3I3O2.Na/c8-3-1-4(7(11)12)6(10)5(9)2-3;/h1-2H,(H,11,12)
• InChIKey: YTHMQGADULVMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-triiodobenzoic acid sodium
• IUPAC Traditional name: 2,3,5-triiodobenzoic acid sodium
• Synonyms: 2,3,5-Triiodobenzoic acid sodium salt; 2,3,5-三碘苯甲酸 钠盐

Database IDs

• CAS Number: 17274-12-3
• PubChem SID: 162227649
• PubChem CID: 69765463

CALCULATED PROPERTIES

• Acid pKa: 3.0285428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9811684
• LogD (pH = 7.4): 0.9465578
• Log P: 4.417662
• Molar Refractivity: 73.4017 cm^3
• Polarizability: 29.142723 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DH9360000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter