aluminium(3+) ion trihydrogen (2H5)ethylphosphonate

• ChemBase ID: 168721
• Molecular Formular: C6H21AlO9P3
• Molecular Mass: 357.128361
• Monoisotopic Mass: 357.02138077
• SMILES: [O-]P(=O)(CC)O.[AlH3+3].[O-]P(=O)(CC)O.[O-]P(=O)(CC)O
• Canonical SMILES: CCP(=O)(O)[O-].CCP(=O)(O)[O-].CCP(=O)(O)[O-].[AlH3+3]
• InChI: InChI=1S/3C2H7O3P.Al/c3*1-2-6(3,4)5;/h3*2H2,1H3,(H2,3,4,5);/q;;;+3/p-3
• InChIKey: UAIWAFWEELVJEP-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion trihydrogen (^2H₅)ethylphosphonate
• IUPAC Traditional name: aluminium(3+) ion trihydrogen (^2H₅)ethylphosphonate
• Synonyms: Ethyl-d5 Phosphonate Aluminium Salt

Database IDs

• PubChem SID: 162262853
• PubChem CID: 71316657

CALCULATED PROPERTIES

• Acid pKa: 1.8151855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.119756
• LogD (pH = 7.4): -3.1881628
• Log P: -0.8309317
• Molar Refractivity: 20.9287 cm^3
• Polarizability: 8.689992 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale White Powder
• Melting Point: >300°C

DETAILS

Toronto Research Chemicals - E925470

Used as a plant fungicide.