lithium(1+) ion benzoate

• ChemBase ID: 110277
• Molecular Formular: C7H5LiO2
• Molecular Mass: 128.0544
• Monoisotopic Mass: 128.04495895
• SMILES: [Li+].[O-]C(=O)c1ccccc1
• Canonical SMILES: [O-]C(=O)c1ccccc1.[Li+]
• InChI: InChI=1S/C7H6O2.Li/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
• InChIKey: LDJNSLOKTFFLSL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion benzoate
• IUPAC Traditional name: lithium(1+) ion benzoate; LithoTab benzoate
• Synonyms: Benzoic acid lithium salt; Lithium benzoate; LITHIUM BENZOATE; 苯甲酸 锂盐; 苯甲酸锂

Database IDs

• CAS Number: 553-54-8
• EC Number: 209-042-6
• MDL Number: MFCD00035540
• Beilstein Number: 3598089
• Merck Index: 145523
• PubChem SID: 162095445; 24851999
• PubChem CID: 2724073

CALCULATED PROPERTIES

• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287
• Molar Refractivity: 44.1513 cm^3
• Polarizability: 12.569108 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Solubility in water is increased by sodium benzoate
• Apperance: powder
• Melting Point: >300 °C(lit.); >300°C

Safety Information

• RTECS: OJ5720000
• European Hazard Symbols: Corrosive (C); Flammable (F); X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; R:14/15-34
• Safety Statements: 22-36; 36; S:8-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P280F-P405
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%; 99+%
• Linear Formula: C6H5COOLi

DETAILS

MP Biomedicals - 05214397

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 201162

Packaging
100, 500 g in poly bottle