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

• ChemBase ID: 69858
• Molecular Formular: C16H6O6
• Molecular Mass: 294.21524
• Monoisotopic Mass: 294.01643791
• SMILES: C1(=O)OC(=O)c2cc(ccc12)c1cc2C(=O)OC(=O)c2cc1
• Canonical SMILES: O=C1OC(=O)c2c1cc(cc2)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-6H
• InChIKey: WKDNYTOXBCRNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(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-5-yl)-2-benzofuran-1,3-dione
• Synonyms: 3,3′,4,4′-Biphenyltetracarboxylic dianhydride; 3,3',4,4'-Biphenyltetracarboxylic dianhydride; 3,3',4,4'-Biphenyltetracarboxylic dianhydride; 4,4'-Biphthalic dianhydride; BPDA; [5,5'-Biisobenzofuran]-1,1',3,3'-tetraone; 3,3',4,4'-联苯四羧酸二酐

Database IDs

• CAS Number: 2420-87-3
• EC Number: 219-342-9
• MDL Number: MFCD00039140
• PubChem SID: 24870050; 162035583
• PubChem CID: 75494
• Chemspider ID: 68023
• Wikipedia Title: BPDA

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: 28.785606 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299-305 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C16H6O6

DETAILS

Sigma Aldrich - 463310

Packaging
5, 25 g in glass bottle