3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

• ChemBase ID: 267052
• Molecular Formular: C12H13F3O4
• Molecular Mass: 278.2244296
• Monoisotopic Mass: 278.07659356
• SMILES: C(COc1c(cc(cc1)CCC(=O)O)OC)(F)(F)F
• Canonical SMILES: COc1cc(CCC(=O)O)ccc1OCC(F)(F)F
• InChI: InChI=1S/C12H13F3O4/c1-18-10-6-8(3-5-11(16)17)2-4-9(10)19-7-12(13,14)15/h2,4,6H,3,5,7H2,1H3,(H,16,17)
• InChIKey: JRQVSAGJQBOIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
• Synonyms: 3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD16040122
• PubChem SID: 164322962
• PubChem CID: 47002917

CALCULATED PROPERTIES

• Acid pKa: 3.9236348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1123937
• LogD (pH = 7.4): -0.5059038
• Log P: 2.6953166
• Molar Refractivity: 60.3431 cm^3
• Polarizability: 22.762394 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%