sodium 2,4,5-trifluorobenzoate

• ChemBase ID: 99120
• Molecular Formular: C7H2F3NaO2
• Molecular Mass: 198.0745596
• Monoisotopic Mass: 197.99045825
• SMILES: [O-]C(=O)c1c(cc(c(c1)F)F)F.[Na+]
• Canonical SMILES: Fc1cc(C(=O)[O-])c(cc1F)F.[Na+]
• InChI: InChI=1S/C7H3F3O2.Na/c8-4-2-6(10)5(9)1-3(4)7(11)12;/h1-2H,(H,11,12);/q;+1/p-1
• InChIKey: DFNAYAZQVIYLKO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4,5-trifluorobenzoate
• IUPAC Traditional name: sodium 2,4,5-trifluorobenzoate
• Synonyms: Sodium 2,4,5-trifluorobenzoate

Database IDs

• CAS Number: 522651-48-5
• MDL Number: MFCD03094399
• PubChem SID: 162085417
• PubChem CID: 23698873

CALCULATED PROPERTIES

• Acid pKa: 3.139562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2749199
• LogD (pH = 7.4): -1.396548
• Log P: 2.0589345
• Molar Refractivity: 44.8005 cm^3
• Polarizability: 12.093941 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%