2-(6-ethyl-1-benzofuran-3-yl)acetic acid

• ChemBase ID: 114865
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c2c(oc1)cc(cc2)CC)CC(=O)O
• Canonical SMILES: CCc1ccc2c(c1)occ2CC(=O)O
• InChI: InChI=1S/C12H12O3/c1-2-8-3-4-10-9(6-12(13)14)7-15-11(10)5-8/h3-5,7H,2,6H2,1H3,(H,13,14)
• InChIKey: MOTXOTFUYMRIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-ethyl-1-benzofuran-3-yl)acetic acid
• IUPAC Traditional name: (6-ethyl-1-benzofuran-3-yl)acetic acid
• Synonyms: (6-Ethyl-1-benzofuran-3-yl)acetic acid; (6-Ethyl-benzofuran-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD04621560
• PubChem SID: 162099829
• PubChem CID: 2393677

CALCULATED PROPERTIES

• Acid pKa: 4.8081665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9565259
• LogD (pH = 7.4): 0.18261103
• Log P: 2.7281075
• Molar Refractivity: 55.8489 cm^3
• Polarizability: 22.494856 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Partition Coefficient: 1.827
• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%; 95+%