bis(triphenyl-λ5-phosphanylidene)azanium chloride

• ChemBase ID: 302384
• Molecular Formular: C36H30ClNP2
• Molecular Mass: 574.030622
• Monoisotopic Mass: 573.15420091
• SMILES: c1ccc(cc1)P(=[N+]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: c1ccc(cc1)P(=[N+]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C36H30NP2.ClH/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;/h1-30H;1H/q+1;/p-1
• InChIKey: LVRCYPYRKNAAMX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(triphenyl-λ^5-phosphanylidene)azanium chloride
• IUPAC Traditional name: bis(triphenyl-λ^5-phosphanylidene)azanium chloride
• Synonyms: Bis(triphenylphosphine)iminium chloride; PPNCl; Bis(triphenylphosphoranylidene)ammonium chloride; 双(三苯基膦)氯化铵

Database IDs

• CAS Number: 21050-13-5
• EC Number: 244-170-6
• MDL Number: MFCD00151523
• Beilstein Number: 4097979

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 10.5432
• LogD (pH = 7.4): 10.5432
• Log P: 10.5432
• Molar Refractivity: 167.96 cm^3
• Polarizability: 65.32517 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 274-276°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97% (dry wt.), water <3%