5-(1,3-dioxo-1,3-dihydro-2-benzofuran-4-yl)-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 88598
• Molecular Formular: C16H6O6
• Molecular Mass: 294.21524
• Monoisotopic Mass: 294.01643791
• SMILES: O1C(=O)c2c(ccc(c2)c2cccc3c2C(=O)OC3=O)C1=O
• Canonical SMILES: O=C1OC(=O)c2c1cc(cc2)c1cccc2c1C(=O)OC2=O
• InChI: InChI=1S/C16H6O6/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-6H
• InChIKey: FYYYKXFEKMGYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxo-1,3-dihydro-2-benzofuran-4-yl)-1,3-dihydro-2-benzofuran-1,3-dione; 4-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-(1,3-dioxo-2-benzofuran-4-yl)-2-benzofuran-1,3-dione; 4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
• Synonyms: Biphenyl-2,3,3',4'-tetracarboxylic acid dianhydride; 4,5'-Bi-2-benzofuran-1,1',3,3'-tetrone; 3,4'-Biphthalic anhydride; [4,5'-Biisobenzofuran]-1,1',3,3'-tetraone

Database IDs

• CAS Number: 36978-41-3
• MDL Number: MFCD09030654
• PubChem SID: 162075520
• PubChem CID: 3084646

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.519147
• LogD (pH = 7.4): 2.519147
• Log P: 2.519147
• Molar Refractivity: 73.8082 cm^3
• Polarizability: 28.789593 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-205°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon

Product Information

• Purity: 98%