5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carboxylic acid

• ChemBase ID: 97312
• Molecular Formular: C13H9F3O4
• Molecular Mass: 286.2033696
• Monoisotopic Mass: 286.04529343
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(c(o1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C13H9F3O4/c1-19-8-4-2-7(3-5-8)10-6-9(12(17)18)11(20-10)13(14,15)16/h2-6H,1H3,(H,17,18)
• InChIKey: PYCIUAMIBJWOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
• Synonyms: 5-(4-Methoxyphenyl)-2-(trifluoromethyl)furan-3-carboxylic acid

Database IDs

• MDL Number: MFCD01313445
• PubChem SID: 162083922
• PubChem CID: 2775275

CALCULATED PROPERTIES

• Acid pKa: 4.179759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.640619
• LogD (pH = 7.4): -0.068647124
• Log P: 2.9784791
• Molar Refractivity: 63.1557 cm^3
• Polarizability: 24.20393 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165°C

Safety Information

• Storage Warning: Irritant