sodium 3-[3-(trifluoromethyl)phenyl]propanoate

• ChemBase ID: 801398
• Molecular Formular: C10H8F3NaO2
• Molecular Mass: 240.1542996
• Monoisotopic Mass: 240.03740844
• SMILES: C(=O)(CCc1cc(ccc1)C(F)(F)F)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCc1cccc(c1)C(F)(F)F.[Na+]
• InChI: InChI=1S/C10H9F3O2.Na/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15;/h1-3,6H,4-5H2,(H,14,15);/q;+1/p-1
• InChIKey: BHEWWZVSHOPXOY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[3-(trifluoromethyl)phenyl]propanoate
• IUPAC Traditional name: sodium 3-[3-(trifluoromethyl)phenyl]propanoate
• Synonyms: SODIUM 3-[3-(TRIFLUOROMETHYL)PHENYL]PROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 4.0069823
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.430632
• LogD (pH = 7.4): -0.2216401
• Log P: 2.9334114
• Molar Refractivity: 58.7774 cm^3
• Polarizability: 17.498817 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%