5-hydroxy-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 797816
• Molecular Formular: C8H4O4
• Molecular Mass: 164.11496
• Monoisotopic Mass: 164.01095861
• SMILES: C1(=O)OC(=O)c2cc(ccc12)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C8H4O4/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,9H
• InChIKey: PXHIYFMTRHEUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-hydroxy-2-benzofuran-1,3-dione
• Synonyms: 5-Hydroxy-isobenzofuran-1,3-dione

Database IDs

• CAS Number: 27550-59-0

CALCULATED PROPERTIES

• Acid pKa: 7.65021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.11598
• LogD (pH = 7.4): 0.9272216
• Log P: 1.1190183
• Molar Refractivity: 39.3459 cm^3
• Polarizability: 14.7682 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%