2-(2-benzofuran-1-yl)acetic acid

• ChemBase ID: 294204
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: c1(c2c(co1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1occ2c1cccc2
• InChI: InChI=1S/C10H8O3/c11-10(12)5-9-8-4-2-1-3-7(8)6-13-9/h1-4,6H,5H2,(H,11,12)
• InChIKey: XTVSVNDNDFORGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzofuran-1-yl)acetic acid
• IUPAC Traditional name: 2-benzofuran-1-ylacetic acid
• Synonyms: 2-Benzofuranacetic acid

Database IDs

• CAS Number: 62119-70-4
• MDL Number: MFCD00052742
• PubChem SID: 180679735
• PubChem CID: 20325024

CALCULATED PROPERTIES

• Acid pKa: 4.5690627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6827283
• LogD (pH = 7.4): -1.0916058
• Log P: 1.6607175
• Molar Refractivity: 46.2067 cm^3
• Polarizability: 18.891678 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%