2,4,5-trioxa-1λ5-phospha-3-aluminabicyclo[1.1.1]pentan-1-one

• ChemBase ID: 125758
• Molecular Formular: AlO4P
• Molecular Mass: 121.952899
• Monoisotopic Mass: 121.93495874
• SMILES: O=P12O[Al](O1)O2
• Canonical SMILES: O=P12O[Al](O1)O2
• InChI: InChI=1S/Al.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3
• InChIKey: ILRRQNADMUWWFW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trioxa-1λ^5-phospha-3-aluminabicyclo[1.1.1]pentan-1-one
• IUPAC Traditional name: aluminium phosphate
• Synonyms: Aluminum monophosphate; Phosphoric acid, aluminum salt (1:1); Aluminium phosphate

Database IDs

• CAS Number: 7784-30-7
• PubChem SID: 162220106
• PubChem CID: 16693906; 64655
• ATC CODE: A02AB03
• Chemspider ID: 58204
• Unique Ingredient Identifier: F92V3S521O
• Wikipedia Title: Aluminium_phosphate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.043
• LogD (pH = 7.4): 1.043
• Log P: 1.043
• Molar Refractivity: 11.0087 cm^3
• Polarizability: 7.689697 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water; very slightly soluble in HCl and HNO₃
• Apperance: white, crystalline powder
• Melting Point: 1800 °C
• Boiling Point: decomposes
• Density: 2.566 g/cm^3, solid
• Refractive Index: 1.546
• Solubility Product (Ksp): 9.83×10^-10

Safety Information

• RTECS: TB6450000
• Risk Statements: R36/37/38
• Safety Statements: S26
• NFPA704:
  

  0

  2

  0
• LD50: 4640mg/kg (rat, oral) ; > 4640 mg/kg (rabbit, dermal)