(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61324
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: C\1(=C\c2occc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
• InChI: InChI=1S/C13H8O4/c14-8-3-4-10-11(6-8)17-12(13(10)15)7-9-2-1-5-16-9/h1-7,14H/b12-7-
• InChIKey: VWSAKNMQNUDSHW-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
• Synonyms: (2Z)-2-(2-Furylmethylene)-6-hydroxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04143225
• PubChem SID: 162027065
• PubChem CID: 908040

CALCULATED PROPERTIES

• Acid pKa: 7.647787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9558983
• LogD (pH = 7.4): 1.7661207
• Log P: 1.9589556
• Molar Refractivity: 61.4181 cm^3
• Polarizability: 22.76711 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.193

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds