lithium(1+) ion trifluoroacetate

• ChemBase ID: 98037
• Molecular Formular: C2F3LiO2
• Molecular Mass: 119.9564096
• Monoisotopic Mass: 120.00104345
• SMILES: FC(F)(F)C(=O)[O-].[Li+]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[Li+]
• InChI: InChI=1S/C2HF3O2.Li/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: HSFDLPWPRRSVSM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion trifluoroacetate
• IUPAC Traditional name: lithium(1+) ion trifluoroacetate; LithoTab trifluoroacetate
• Synonyms: Lithium trifluoroacetate monohydrate; Trifluoroacetic acid lithium salt; Lithium trifluoroacetate; Lithium trifluoroacetate 97%; 三氟乙酸锂水合物; 三氟醋酸 锂盐; 三氟乙酸锂

Database IDs

• CAS Number: 2923-17-3
• EC Number: 220-878-0
• MDL Number: MFCD00149663; MFCD00013216
• PubChem SID: 24857285; 162084503
• PubChem CID: 23661853

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 24.491 cm^3
• Polarizability: 5.106112 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+); Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 28-50; 36/37/38
• Safety Statements: 20-22-26-45-61; 26
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3CO2Li

DETAILS

Apollo Scientific Ltd - PC5011

Useful for the preparation of trifluoroketones; treatment with BuLi gives 61% yield of 1,1,1-trifluoro-2-hexanone;also reacts with Grignard reagents to give ketones.

Sigma Aldrich - 287679

Packaging
10 g in glass bottle