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

• ChemBase ID: 111656
• Molecular Formular: C17H6O7
• Molecular Mass: 322.22534
• Monoisotopic Mass: 322.01135253
• SMILES: O=C1OC(=O)c2cc(ccc12)C(=O)c1ccc2C(=O)OC(=O)c2c1
• Canonical SMILES: O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H
• InChIKey: VQVIHDPBMFABCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-carbonyl)-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
• Synonyms: 4,4′-Carbonyldiphthalic anhydride; Benzophenone-3,3′,4,4′-tetracarboxylic dianhydride; 3,3',4,4'-BENZOPHENONE TETRACARBOXYLIC DIANHYDRIDE; BTDA; 4,4'-Carbonyldiphthalic anhydride; 3,3',4,4'-Benzophenonetetracarboxylic dianhydride; 3,3',4,4'-苯甲酮四羧酸酐; 3,3',4,4'-二苯甲酮四甲酸二酐; 3,3',4,4'-苯甲酮四羧酸二酐

Database IDs

• CAS Number: 2421-28-5
• EC Number: 219-348-1
• MDL Number: MFCD00005923
• Beilstein Number: 761777
• PubChem SID: 24855743; 24892154; 24847786; 162097118
• PubChem CID: 75498

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3312745
• LogD (pH = 7.4): 2.3312745
• Log P: 2.3312745
• Molar Refractivity: 79.2475 cm^3
• Polarizability: 29.589369 Å^3
• Polar Surface Area: 103.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF: soluble0.1 g/mL, clear
• Melting Point: 218-222 °C(lit.); 219-223 °C; 220-226°C; 224-226°C
• Boiling Point: 320°C/5mm
• Flash Point: 324°C(615°F)
• Auto Ignition Point: 975 °F
• Density: 1.570
• Vapor Pressure: <0.1 mmHg ( 0 °C)
• Vapor Density: 1.4 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37; R:6/37
• Safety Statements: 25; S:25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 16 %
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P280-P305+P351+P338-P304+P340-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (T); 96%; 97+%
• Grade: purum
• Purified By: sublimation
• Empirical Formula (Hill Notation): C17H6O7

DETAILS

MP Biomedicals - 05220263

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 262463

Packaging
5, 25 g in glass bottle

Sigma Aldrich - B9750

Packaging
5, 100, 500 g in glass bottle