sodium 2,3,4-trifluorobenzoate

• ChemBase ID: 93774
• Molecular Formular: C7H2F3NaO2
• Molecular Mass: 198.0745596
• Monoisotopic Mass: 197.99045825
• SMILES: O=C(c1c(c(c(cc1)F)F)F)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(c(c1F)F)F.[Na+]
• InChI: InChI=1S/C7H3F3O2.Na/c8-4-2-1-3(7(11)12)5(9)6(4)10;/h1-2H,(H,11,12);/q;+1/p-1
• InChIKey: NZIOVCZZRCWAHP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3,4-trifluorobenzoate
• IUPAC Traditional name: sodium 2,3,4-trifluorobenzoate
• Synonyms: Sodium 2,3,4-trifluorobenzoate

Database IDs

• CAS Number: 402955-41-3
• PubChem SID: 162080440
• PubChem CID: 44717241

CALCULATED PROPERTIES

• Acid pKa: 3.1691315
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.24730083
• LogD (pH = 7.4): -1.3917816
• Log P: 2.0589345
• Molar Refractivity: 44.8005 cm^3
• Polarizability: 12.091769 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%