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

• ChemBase ID: 286575
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: c1(oc2c(c1)cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C11H10O3/c1-7(11(12)13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,12,13)
• InChIKey: LTVQXCJIJREDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-yl)propanoic acid
• IUPAC Traditional name: 2-(1-benzofuran-2-yl)propanoic acid
• Synonyms: 2-(1-benzofuran-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD14602275
• PubChem SID: 180672106
• PubChem CID: 22118702

CALCULATED PROPERTIES

• Acid pKa: 4.633368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3120579
• LogD (pH = 7.4): -0.4651017
• Log P: 2.233105
• Molar Refractivity: 50.6587 cm^3
• Polarizability: 20.73272 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.283

Product Information

• Purity: 95%