4-(prop-2-en-1-yloxy)-1-benzofuran-6-carboxylic acid

• ChemBase ID: 72070
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c12c(cc(C(=O)O)cc1OCC=C)occ2
• Canonical SMILES: C=CCOc1cc(cc2c1cco2)C(=O)O
• InChI: InChI=1S/C12H10O4/c1-2-4-15-10-6-8(12(13)14)7-11-9(10)3-5-16-11/h2-3,5-7H,1,4H2,(H,13,14)
• InChIKey: HHCSOIFPTUOHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yloxy)-1-benzofuran-6-carboxylic acid
• IUPAC Traditional name: 4-(prop-2-en-1-yloxy)-1-benzofuran-6-carboxylic acid
• Synonyms: 4-(Allyloxy)-1-benzofuran-6-carboxylic acid

Database IDs

• PubChem SID: 162104073
• PubChem CID: 71299969

CALCULATED PROPERTIES

• Acid pKa: 3.5135229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38486043
• LogD (pH = 7.4): -1.0077721
• Log P: 2.3635306
• Molar Refractivity: 57.7812 cm^3
• Polarizability: 22.994299 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT