diphenyl-1,3,2λ5,4λ5-diselenadiphosphetane-2,4-diselone

• ChemBase ID: 136246
• Molecular Formular: C12H12P2Se4
• Molecular Mass: 534.011202
• Monoisotopic Mass: 537.70750764
• SMILES: c1ccc(cc1)P1(=[SeH])[Se]P(=[SeH])([Se]1)c1ccccc1
• Canonical SMILES: [SeH]=P1([Se]P(=[SeH])([Se]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C12H10P2Se4/c15-13(11-7-3-1-4-8-11)17-14(16,18-13)12-9-5-2-6-10-12/h1-10H
• InChIKey: GKYFQRQKPYPLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,3,2λ^5,4λ^5-diselenadiphosphetane-2,4-diselone
• IUPAC Traditional name: diphenyl-1,3,2λ^5,4λ^5-diselenadiphosphetane-2,4-diselone
• Synonyms: 2,4-Diphenyl-1,3-diselenadiphosphetane 2,4-diselenide; Woollins’ Reagent; Woollins 试剂

Database IDs

• CAS Number: 122039-27-4
• MDL Number: MFCD04041197
• PubChem SID: 162230517; 24880647
• PubChem CID: 5066075

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3936
• LogD (pH = 7.4): 4.3936
• Log P: 4.3936
• Molar Refractivity: 113.8082 cm^3
• Polarizability: 27.487333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 206-210 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• RID/ADR: UN 3283 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C12H10P2Se4

DETAILS

Sigma Aldrich - 572543

Packaging
1 g in glass bottle
Application
Reagent involved in reactions with:
• Benzoic hydrazides to yield spiro heterocycles1
• Secondary amines2
• Aromatic diols to yield 10-membered phosphorus-selenium heterocycles3Reagent involved in ring-opening, deselenation and phosphorus-phosphorus coupling4