sodium 2-(trifluoromethyl)benzoate

• ChemBase ID: 93773
• Molecular Formular: C8H4F3NaO2
• Molecular Mass: 212.1011396
• Monoisotopic Mass: 212.00610831
• SMILES: O=C(c1c(cccc1)C(F)(F)F)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ccccc1C(F)(F)F.[Na+]
• InChI: InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-4-2-1-3-5(6)7(12)13;/h1-4H,(H,12,13);/q;+1/p-1
• InChIKey: AJZQZRSXCDEJLT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(trifluoromethyl)benzoate
• IUPAC Traditional name: sodium 2-(trifluoromethyl)benzoate
• Synonyms: Sodium 2-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 2966-44-1
• PubChem SID: 162080439
• PubChem CID: 44717240

CALCULATED PROPERTIES

• Acid pKa: 3.1202734
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15686612
• LogD (pH = 7.4): -0.94977045
• Log P: 2.5086772
• Molar Refractivity: 50.125 cm^3
• Polarizability: 13.935215 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true