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

• ChemBase ID: 93128
• Molecular Formular: C12H7F3O3
• Molecular Mass: 256.1773896
• Monoisotopic Mass: 256.03472874
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(oc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C12H7F3O3/c13-12(14,15)10-8(11(16)17)6-9(18-10)7-4-2-1-3-5-7/h1-6H,(H,16,17)
• InChIKey: IEFJRMAEBBJXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2-(trifluoromethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-phenyl-2-(trifluoromethyl)furan-3-carboxylic acid
• Synonyms: 5-Phenyl-2-(trifluoromethyl)furan-3-carboxylic acid; 3-Carboxy-5-phenyl-2-(trifluoromethyl)furan; 5-Phenyl-2-(trifluoromethyl)-3-furoic acid

Database IDs

• CAS Number: 23584-85-2
• MDL Number: MFCD01313502
• PubChem SID: 162079813
• PubChem CID: 2776436

CALCULATED PROPERTIES

• Acid pKa: 4.1796737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7982094
• LogD (pH = 7.4): 0.088967025
• Log P: 3.1361504
• Molar Refractivity: 56.6925 cm^3
• Polarizability: 21.641909 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