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

• ChemBase ID: 98669
• Molecular Formular: C18H11F3O3
• Molecular Mass: 332.2733496
• Monoisotopic Mass: 332.06602887
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(oc1C(F)(F)F)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H11F3O3/c19-18(20,21)16-14(17(22)23)10-15(24-16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,22,23)
• InChIKey: UGZOLBZNUYWBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01313501
• PubChem SID: 162085055
• PubChem CID: 2735999

CALCULATED PROPERTIES

• Acid pKa: 4.17967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.445431
• LogD (pH = 7.4): 1.7361896
• Log P: 4.7833757
• Molar Refractivity: 81.8287 cm^3
• Polarizability: 32.358883 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-238°C

Safety Information

• Storage Warning: Irritant