3-methyl-5-(trifluoromethyl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 118098
• Molecular Formular: C11H7F3O3
• Molecular Mass: 244.1666896
• Monoisotopic Mass: 244.03472874
• SMILES: c1(c(c2c(o1)ccc(C(F)(F)F)c2)C)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1C)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C11H7F3O3/c1-5-7-4-6(11(12,13)14)2-3-8(7)17-9(5)10(15)16/h2-4H,1H3,(H,15,16)
• InChIKey: QHFNGONVICYYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-Methyl-5-(trifluoromethyl)-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD09965710
• PubChem SID: 162089500
• PubChem CID: 42281943

CALCULATED PROPERTIES

• Acid pKa: 2.9389017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58329856
• LogD (pH = 7.4): -0.38018712
• Log P: 3.1012232
• Molar Refractivity: 53.0477 cm^3
• Polarizability: 20.029247 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.62876

Product Information

• Purity: 95+%