4-nitrobenzene-1-diazonium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 138413
• Molecular Formular: C6H4F6N3O2P
• Molecular Mass: 295.0790402
• Monoisotopic Mass: 294.99453233
• SMILES: c1cc(ccc1[N+]#N)[N+](=O)[O-].F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.N#[N+]c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N3O2.F6P/c7-8-5-1-3-6(4-2-5)9(10)11;1-7(2,3,4,5)6/h1-4H;/q+1;-1
• InChIKey: PXRFUEAIZAOVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1-diazonium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 4-nitrobenzenediazonium hexafluorophosphate
• Synonyms: 4-Nitrobenzenediazonium hexafluorophosphate; 4-硝基重氮苯六氟磷酸盐

Database IDs

• CAS Number: 1514-52-9
• EC Number: 216-153-3
• MDL Number: MFCD00012006
• PubChem SID: 24850572; 162232669
• PubChem CID: 164843

CALCULATED PROPERTIES

• Acid pKa: 16.521437
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7497234
• LogD (pH = 7.4): 1.7497234
• Log P: 1.7497234
• Molar Refractivity: 59.0288 cm^3
• Polarizability: 13.5892935 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 3261 8/PG 2

Product Information

• Linear Formula: O2NC6H4N2PF6