3-ethoxy-2,4,5-trifluorobenzoic acid

• ChemBase ID: 797617
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1(C(=O)O)c(c(c(c(c1)F)F)OCC)F
• Canonical SMILES: CCOc1c(F)c(cc(c1F)F)C(=O)O
• InChI: InChI=1S/C9H7F3O3/c1-2-15-8-6(11)4(9(13)14)3-5(10)7(8)12/h3H,2H2,1H3,(H,13,14)
• InChIKey: HXAPHOPNZQFBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2,4,5-trifluorobenzoic acid
• IUPAC Traditional name: 3-ethoxy-2,4,5-trifluorobenzoic acid
• Synonyms: 2,4,5-Trifluoro-3-ethoxybenzoic acid

Database IDs

• CAS Number: 169507-61-3

CALCULATED PROPERTIES

• Acid pKa: 2.9230156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27412814
• LogD (pH = 7.4): -1.2249761
• Log P: 2.2580712
• Molar Refractivity: 45.1752 cm^3
• Polarizability: 16.51321 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%