3-(triphenyl-$l^{5}-phosphanylidene)oxolane-2,5-dione

• ChemBase ID: 74881
• Molecular Formular: C22H17O3P
• Molecular Mass: 360.342341
• Monoisotopic Mass: 360.09153103
• SMILES: P(=C1C(=O)OC(=O)C1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1OC(=O)CC1=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17O3P/c23-21-16-20(22(24)25-21)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2
• InChIKey: CXYNGWAHZKOMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(triphenyl-$l^{5}-phosphanylidene)oxolane-2,5-dione; 3-(triphenyl-λ^5-phosphanylidene)oxolane-2,5-dione
• IUPAC Traditional name: 3-(triphenyl-$l^{5}-phosphanylidene)oxolane-2,5-dione; 3-(triphenyl-λ^5-phosphanylidene)oxolane-2,5-dione
• Synonyms: 2-(Triphenylphosphoranylidene)succinic anhydride; 2-(Triphenylphosphoranylidene)succinic anhydride; 2-(三苯基亚磷基)丁二酸酐

Database IDs

• CAS Number: 906-65-0
• EC Number: 212-998-7
• MDL Number: MFCD00005529
• PubChem SID: 162039799; 24853603
• PubChem CID: 70183

CALCULATED PROPERTIES

• Acid pKa: 16.036072
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2748
• LogD (pH = 7.4): 6.2748
• Log P: 6.2748
• Molar Refractivity: 101.3084 cm^3
• Polarizability: 39.924698 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 167 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant/Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Empirical Formula (Hill Notation): C22H17O3P

DETAILS

Sigma Aldrich - 226955

Packaging
10 g in glass bottle