bis(triphenyl-λ5-phosphanylidene)azanium acetate

• ChemBase ID: 137079
• Molecular Formular: C38H33NO2P2
• Molecular Mass: 597.621642
• Monoisotopic Mass: 597.19865256
• SMILES: CC(=O)[O-].c1ccc(cc1)P(=[N+]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)P(=[N+]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[O-]C(=O)C
• InChI: InChI=1S/C36H30NP2.C2H4O2/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;1-2(3)4/h1-30H;1H3,(H,3,4)/q+1;/p-1
• InChIKey: AAOBUKZEIBZRBI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(triphenyl-λ^5-phosphanylidene)azanium acetate
• IUPAC Traditional name: bis(triphenyl-λ^5-phosphanylidene)azanium acetate
• Synonyms: Bis(triphenylphosphoranylidene)ammonium acetate; 双(三苯基正膦亚基)乙酸铵

Database IDs

• CAS Number: 59386-06-0
• MDL Number: MFCD00148929
• PubChem SID: 162231344
• PubChem CID: 15821491

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: 128-132 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-36/37/38
• Safety Statements: 22-26-36/37/39-38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: [(C6H5)3P=]2N(O2CCH3)