lithium(1+) ion 3-fluoropyridine-2-carboxylate

• ChemBase ID: 142543
• Molecular Formular: C6H3FLiNO2
• Molecular Mass: 147.0329232
• Monoisotopic Mass: 147.03078611
• SMILES: [Li+].c1cc(c(nc1)C(=O)[O-])F
• Canonical SMILES: [O-]C(=O)c1ncccc1F.[Li+]
• InChI: InChI=1S/C6H4FNO2.Li/c7-4-2-1-3-8-5(4)6(9)10;/h1-3H,(H,9,10);/q;+1/p-1
• InChIKey: POYLONJDIWUFHZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 3-fluoropyridine-2-carboxylate
• IUPAC Traditional name: lithium(1+) ion 3-fluoropyridine-2-carboxylate
• Synonyms: 3-Fluoropicolinic acid, lithium salt; Lithium 3-fluoropyridine-2-carboxylate; 3-氟吡啶甲酸，锂盐; 3-氟吡啶-2-羧酸锂

Database IDs

• CAS Number: 603310-20-9
• MDL Number: MFCD07784373
• PubChem SID: 162236771; 24884152
• PubChem CID: 23666762

CALCULATED PROPERTIES

• Acid pKa: 4.160582
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.60606956
• LogD (pH = 7.4): -2.2359033
• Log P: 0.94170856
• Molar Refractivity: 41.8388 cm^3
• Polarizability: 11.512677 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

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

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C6H3LiFNO2

DETAILS

Sigma Aldrich - 656348

Packaging
1, 5 g in glass bottle