2-ethyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 243618
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(c(oc2c1cccc2)CC)C(=O)O
• Canonical SMILES: CCc1oc2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C11H10O3/c1-2-8-10(11(12)13)7-5-3-4-6-9(7)14-8/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: TUGDACOXNMKOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 2-ethyl-1-benzofuran-3-carboxylic acid
• Synonyms: 2-ethyl-1-benzofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD17257563
• PubChem SID: 164299528
• PubChem CID: 12824166

CALCULATED PROPERTIES

• Acid pKa: 4.0781236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0773995
• LogD (pH = 7.4): -0.600526
• Log P: 2.5120358
• Molar Refractivity: 51.829 cm^3
• Polarizability: 20.640362 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.573

Product Information

• Purity: 95%