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

• ChemBase ID: 9663
• Molecular Formular: C12H6ClF3O3
• Molecular Mass: 290.6224496
• Monoisotopic Mass: 289.99575639
• SMILES: c1(cc(oc1C(F)(F)F)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1cc(c(o1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
• InChIKey: BQUIEVOFWHVZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
• Synonyms: 5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid; 5-(4-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid; 5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furoic acid 97%; 5-(4-chlorophenyl)-2-(trifluoromethyl)-3-furoic acid

Database IDs

• CAS Number: 175276-60-5
• MDL Number: MFCD00275555
• PubChem SID: 160972970
• PubChem CID: 2736644

CALCULATED PROPERTIES

• Acid pKa: 4.1796756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4022555
• LogD (pH = 7.4): 0.69301265
• Log P: 3.740195
• Molar Refractivity: 61.4973 cm^3
• Polarizability: 23.624035 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%