potassium hydrogen (4-nitrophenyl)phosphonate

• ChemBase ID: 251302
• Molecular Formular: C6H5KNO5P
• Molecular Mass: 241.179661
• Monoisotopic Mass: 240.95424058
• SMILES: P(=O)(c1ccc([N+](=O)[O-])cc1)([O-])O.[K+]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)P(=O)(O)[O-].[K+]
• InChI: InChI=1S/C6H6NO5P.K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H2,10,11,12);/q;+1/p-1
• InChIKey: OTMUUMXNNVOFAF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium hydrogen (4-nitrophenyl)phosphonate
• IUPAC Traditional name: potassium hydrogen 4-nitrophenylphosphonate
• Synonyms: potassium hydrogen 4-nitrobenzene-1-phosphonate

Database IDs

• MDL Number: MFCD00181286
• PubChem SID: 164307212
• PubChem CID: 50987193

CALCULATED PROPERTIES

• Acid pKa: 1.0877609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.886175
• LogD (pH = 7.4): -2.8957574
• Log P: 0.432
• Molar Refractivity: 43.4494 cm^3
• Polarizability: 16.51118 Å^3
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.516

Product Information

• Purity: 95%