lithium(1+) ion 2-hydroxy-3,5-diiodobenzoate hydrate

• ChemBase ID: 295371
• Molecular Formular: C7H5I2LiO4
• Molecular Mass: 413.86214
• Monoisotopic Mass: 413.84373419
• SMILES: [Li+].c1c(cc(c(c1C(=O)[O-])O)I)I.O
• Canonical SMILES: Ic1cc(I)c(c(c1)C(=O)[O-])O.[Li+].O
• InChI: InChI=1S/C7H4I2O3.Li.H2O/c8-3-1-4(7(11)12)6(10)5(9)2-3;;/h1-2,10H,(H,11,12);;1H2/q;+1;/p-1
• InChIKey: KAHZVJJCCJPEIW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-hydroxy-3,5-diiodobenzoate hydrate
• IUPAC Traditional name: lithium(1+) ion 2-hydroxy-3,5-diiodobenzoate hydrate
• Synonyms: 3,5-Diiodosalicylic acid lithium salt monohydrate; 3,5-二碘水杨酸锂 一水合物

Database IDs

• CAS Number: 653-14-5
• EC Number: 211-496-5
• MDL Number: MFCD00156142
• PubChem SID: 180680902
• PubChem CID: 73995030

CALCULATED PROPERTIES

• Acid pKa: 2.5074565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9529121
• LogD (pH = 7.4): 0.32389992
• Log P: 3.8351524
• Molar Refractivity: 72.8572 cm^3
• Polarizability: 24.169355 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• 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
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%