tetraphenyl-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 134456
• Molecular Formular: C32H20O3
• Molecular Mass: 452.4994
• Monoisotopic Mass: 452.1412445
• SMILES: c1ccc(cc1)c1c(c(c2c(c1c1ccccc1)C(=O)OC2=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1OC(=O)c2c1c(c1ccccc1)c(c1ccccc1)c(c2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H20O3/c33-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30(29)32(34)35-31)24-19-11-4-12-20-24/h1-20H
• InChIKey: RSKXGCFFFZIWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetraphenyl-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: tetraphenyl-2-benzofuran-1,3-dione
• Synonyms: Tetraphenylphthalic anhydride; 四苯基邻苯二甲酸酐

Database IDs

• CAS Number: 4741-53-1
• EC Number: 225-253-6
• MDL Number: MFCD00044504
• Beilstein Number: 353504
• PubChem SID: 162228732; 24889046
• PubChem CID: 78478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.011485
• LogD (pH = 7.4): 8.011485
• Log P: 8.011485
• Molar Refractivity: 137.9098 cm^3
• Polarizability: 58.2812 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 289-297°C; 293-297 °C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (CH); 98%
• Empirical Formula (Hill Notation): C32H20O3