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

• ChemBase ID: 130746
• Molecular Formular: C7H3I2LiO3
• Molecular Mass: 395.84686
• Monoisotopic Mass: 395.83316951
• SMILES: [Li+].c1c(cc(c(c1C(=O)[O-])O)I)I
• Canonical SMILES: Ic1cc(I)c(c(c1)C(=O)[O-])O.[Li+]
• InChI: InChI=1S/C7H4I2O3.Li/c8-3-1-4(7(11)12)6(10)5(9)2-3;/h1-2,10H,(H,11,12);/q;+1/p-1
• InChIKey: HLBRJWWTLIAOTE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-hydroxy-3,5-diiodobenzoate
• IUPAC Traditional name: lithium(1+) ion 2-hydroxy-3,5-diiodobenzoate
• Synonyms: 2-Hydroxy-3,5-diiodobenzoic acid lithium salt; 3,5-Diiodo-2-hydroxybenzoic acid lithium salt; 3,5-Diiodosalicylic acid lithium salt; LIS; Lithium 3,5-diiodosalicylate; 2-羟基-3,5-二碘苯甲酸 锂盐; 3,5-二碘-2-羟基苯甲酸 锂盐; 3,5-二碘邻羟基苯甲酸 锂盐; 3,5-二碘水杨酸锂

Database IDs

• CAS Number: 653-14-5
• EC Number: 211-496-5
• MDL Number: MFCD00002443
• PubChem SID: 162225024; 24893771
• PubChem CID: 2735070

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

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Description: anionic
• Empirical Formula (Hill Notation): C7H3I2LiO3

DETAILS

Sigma Aldrich - D3635

包装
1, 5, 25 g in poly bottle