sodium hydrate phenylphosphinate

• ChemBase ID: 138713
• Molecular Formular: C6H8NaO3P
• Molecular Mass: 182.089451
• Monoisotopic Mass: 182.01087503
• SMILES: c1ccc(cc1)P(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]P(=O)c1ccccc1.O.[Na+]
• InChI: InChI=1S/C6H7O2P.Na.H2O/c7-9(8)6-4-2-1-3-5-6;;/h1-5,9H,(H,7,8);;1H2/q;+1;/p-1
• InChIKey: MXFAGLBKBXBYGB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrate phenylphosphinate
• IUPAC Traditional name: sodium hydrate phenylphosphinate
• Synonyms: Phenylphosphinic acid sodium salt hydrate; 苯基次膦酸 钠盐 水合物

Database IDs

• CAS Number: 207605-43-4
• EC Number: 224-305-5
• MDL Number: MFCD00216572
• PubChem SID: 162232964
• PubChem CID: 71310173

CALCULATED PROPERTIES

• Acid pKa: 2.918505
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4057299
• LogD (pH = 7.4): -1.5725914
• Log P: 0.6886
• Molar Refractivity: 34.3601 cm^3
• Polarizability: 13.946236 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 1

Product Information

• Purity: 95%
• Linear Formula: C6H5P(O)(ONa)H·xH2O