barium(2+) ion phosphonate

• ChemBase ID: 110034
• Molecular Formular: BaHO3P
• Molecular Mass: 217.306901
• Monoisotopic Mass: 217.87157752
• SMILES: [Ba+2].[O-]P(=O)[O-]
• Canonical SMILES: [O-]P(=O)[O-].[Ba+2]
• InChI: InChI=1S/Ba.H3O3P/c;1-4(2)3/h;4H,(H2,1,2,3)/q+2;/p-2
• InChIKey: NLAYIUHDCPKDHX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion phosphonate
• IUPAC Traditional name: barium(2+) phosphonate
• Synonyms: BARIUM PHOSPHITE

Database IDs

• CAS Number: 26946-37-2
• PubChem SID: 162095781
• PubChem CID: 15545270

CALCULATED PROPERTIES

• Acid pKa: 2.069728
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6855202
• LogD (pH = 7.4): -3.7435338
• Log P: -1.4498
• Molar Refractivity: 10.3287 cm^3
• Polarizability: 5.05521 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FZ9865000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05213474

MP Biomedicals Rare Chemical collection