5-[4-(2-{4-[(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)oxy]phenyl}propan-2-yl)phenoxy]-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 151367
• Molecular Formular: C31H20O8
• Molecular Mass: 520.4857
• Monoisotopic Mass: 520.1158176
• SMILES: CC(C)(c1ccc(cc1)Oc1ccc2c(c1)C(=O)OC2=O)c1ccc(cc1)Oc1ccc2c(c1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)c2c1cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)OC2=O)(C)C
• InChI: InChI=1S/C31H20O8/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16H,1-2H3
• InChIKey: MQAHXEQUBNDFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-{4-[(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)oxy]phenyl}propan-2-yl)phenoxy]-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-[4-(2-{4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl}propan-2-yl)phenoxy]-2-benzofuran-1,3-dione
• Synonyms: 4,4′-(4,4′-Isopropylidenediphenoxy)bis(phthalic anhydride); 5,5'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(isobenzofuran-1,3-dione); 4,4'-(4,4'-异亚丙基二苯氧基)双(邻苯二甲酸酐)

Database IDs

• CAS Number: 38103-06-9
• EC Number: 253-781-7
• MDL Number: MFCD00319167
• PubChem SID: 162245521; 24871443
• PubChem CID: 94483

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.5513563
• LogD (pH = 7.4): 6.5513563
• Log P: 6.5513563
• Molar Refractivity: 150.4089 cm^3
• Polarizability: 53.50904 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184-187 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-42
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C31H20O8

DETAILS

Sigma Aldrich - 478032

Packaging
50, 250 g in poly bottle