5-methoxy-2-(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 101924
• Molecular Formular: C10H9F3O4
• Molecular Mass: 250.1712696
• Monoisotopic Mass: 250.04529343
• SMILES: c1(C(=O)O)c(OCC(F)(F)F)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3O4/c1-16-6-2-3-8(7(4-6)9(14)15)17-5-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: HURIZVDDERDREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 5-methoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 5-methoxy-2-(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• CAS Number: 175205-34-2
• MDL Number: MFCD00220861
• PubChem SID: 162088266
• PubChem CID: 2775282

CALCULATED PROPERTIES

• Acid pKa: 3.4380224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21940981
• LogD (pH = 7.4): -1.1224042
• Log P: 2.2705824
• Molar Refractivity: 51.6907 cm^3
• Polarizability: 19.169271 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%