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

• ChemBase ID: 99004
• Molecular Formular: C12H6ClF3O3
• Molecular Mass: 290.6224496
• Monoisotopic Mass: 289.99575639
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)O)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1cc(c(o1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H6ClF3O3/c13-7-3-1-2-6(4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
• InChIKey: BGEHYUUZQNQUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
• Synonyms: 5-(3-Chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid

Database IDs

• MDL Number: MFCD01313475
• PubChem SID: 162085306
• PubChem CID: 2736643

CALCULATED PROPERTIES

• Acid pKa: 4.1795726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4021583
• LogD (pH = 7.4): 0.6929439
• Log P: 3.740195
• Molar Refractivity: 61.4973 cm^3
• Polarizability: 23.62383 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• Storage Warning: Irritant