sodium 3-(trifluoromethyl)benzoate

• ChemBase ID: 93772
• Molecular Formular: C8H4F3NaO2
• Molecular Mass: 212.1011396
• Monoisotopic Mass: 212.00610831
• SMILES: O=C(c1cc(ccc1)C(F)(F)F)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1cccc(c1)C(F)(F)F.[Na+]
• InChI: InChI=1S/C8H5F3O2.Na/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;/h1-4H,(H,12,13);/q;+1/p-1
• InChIKey: FETAXBXCYXFUNC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(trifluoromethyl)benzoate
• IUPAC Traditional name: sodium 3-(trifluoromethyl)benzoate
• Synonyms: Sodium 3-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 69226-41-1
• MDL Number: MFCD01679515
• PubChem SID: 162080438
• PubChem CID: 23681918

CALCULATED PROPERTIES

• Acid pKa: 3.9414392
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94289726
• LogD (pH = 7.4): -0.68301255
• Log P: 2.5086772
• Molar Refractivity: 50.125 cm^3
• Polarizability: 13.93422 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant