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

• ChemBase ID: 146336
• Molecular Formular: C16H6O7
• Molecular Mass: 310.21464
• Monoisotopic Mass: 310.01135253
• SMILES: c1cc2c(cc1Oc1ccc3c(c1)C(=O)OC3=O)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)c2c1cc(cc2)Oc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C16H6O7/c17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18/h1-6H
• InChIKey: QQGYZOYWNCKGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)oxy]-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
• Synonyms: 5,5'-Oxybis(isobenzofuran-1,3-dione); 4,4′-Oxydiphthalic anhydride; 4,4′-氧双邻苯二甲酸酐

Database IDs

• CAS Number: 1823-59-2
• EC Number: 412-830-4
• MDL Number: MFCD00039144
• PubChem SID: 162240534; 24874416
• PubChem CID: 74574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3722086
• LogD (pH = 7.4): 2.3722086
• Log P: 2.3722086
• Molar Refractivity: 74.9128 cm^3
• Polarizability: 28.278164 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-229 °C(lit.)

Safety Information

• German water hazard class: 2
• Risk Statements: 52/53
• Safety Statements: 61
• GHS Hazard statements: H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C16H6O7

DETAILS

Sigma Aldrich - 524492

Packaging
25 g in glass bottle