1,1,1-triphenyl-N-[(triphenyl-λ5-phosphanylidene)-oxo-$l^{5}-azanylidene]-λ5-phosphanimine oxide

• ChemBase ID: 136810
• Molecular Formular: C36H30N2O2P2
• Molecular Mass: 584.583122
• Monoisotopic Mass: 584.17825147
• SMILES: c1ccc(cc1)P(=[N+]([N+](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O-])[O-])(c1ccccc1)c1ccccc1
• Canonical SMILES: [O-][N+](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[N+](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O-]
• InChI: InChI=1S/C36H30N2O2P2/c39-37(41(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)38(40)42(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
• InChIKey: CBXCZAWMQUXOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-triphenyl-N-[(triphenyl-λ^5-phosphanylidene)-oxo-$l^{5}-azanylidene]-λ^5-phosphanimine oxide
• IUPAC Traditional name: 1,1,1-triphenyl-N-(triphenyl-λ^5-phosphanylidene-oxo-$l^{5}-azanylidene)-λ^5-phosphanimine oxide
• Synonyms: Bis(triphenylphosphine)iminium nitrite; Bis(triphenylphosphoranylidene)ammonium nitrite; 二(三苯基膦烯)亚硝酸铵

Database IDs

• CAS Number: 65300-05-2
• MDL Number: MFCD00012068
• PubChem SID: 24856052; 162231078
• PubChem CID: 71309992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.368179
• LogD (pH = 7.4): 9.404225
• Log P: 9.4048
• Molar Refractivity: 171.1316 cm^3
• Polarizability: 67.669334 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Oxidising (O); Harmful (Xn)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-20/21/22-36/37/38
• Safety Statements: 17-26-27-36/37/39
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P220-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1479 5.1/PG 2

Product Information

• Linear Formula: [(C6H5)3P=]2N(ONO)

DETAILS

Sigma Aldrich - 265055

Packaging
5 g in glass bottle