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

• ChemBase ID: 98450
• Molecular Formular: C7H5F3O3
• Molecular Mass: 194.1080096
• Monoisotopic Mass: 194.01907868
• SMILES: o1c(c(cc1C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cc1cc(c(o1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H5F3O3/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H,11,12)
• InChIKey: NURNFMNHTHXTDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)furan-3-carboxylic acid
• Synonyms: 5-Methyl-2-(trifluoromethyl)-3-furoic acid; 5-Methyl-2-(trifluoroMethyl)furan-3-carboxylic acid

Database IDs

• CAS Number: 17515-74-1
• MDL Number: MFCD00275563
• PubChem SID: 162084876
• PubChem CID: 2782183

CALCULATED PROPERTIES

• Acid pKa: 4.189836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44017562
• LogD (pH = 7.4): -1.2718614
• Log P: 1.7684852
• Molar Refractivity: 36.8285 cm^3
• Polarizability: 12.97752 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%