ammonium naphthalen-2-yl phenylphosphonate

• ChemBase ID: 131486
• Molecular Formular: C16H16NO3P
• Molecular Mass: 301.276901
• Monoisotopic Mass: 301.08678001
• SMILES: c1ccc(cc1)P(=O)([O-])Oc1ccc2ccccc2c1.[NH4+]
• Canonical SMILES: [O-]P(=O)(c1ccccc1)Oc1ccc2c(c1)cccc2.[NH4+]
• InChI: InChI=1S/C16H13O3P.H3N/c17-20(18,16-8-2-1-3-9-16)19-15-11-10-13-6-4-5-7-14(13)12-15;/h1-12H,(H,17,18);1H3
• InChIKey: ISEIUZOQVLCITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium naphthalen-2-yl phenylphosphonate
• IUPAC Traditional name: ammonium naphthalen-2-yl phenylphosphonate
• Synonyms: 2-Naphthyl phenylphosphonate ammonium salt; 苯基膦酸-2-萘酯 铵盐

Database IDs

• CAS Number: 57885-62-8
• MDL Number: MFCD07784507
• PubChem SID: 162225764; 24897542
• PubChem CID: 71308446

CALCULATED PROPERTIES

• Acid pKa: 2.2435336
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.668224
• LogD (pH = 7.4): 1.6269526
• Log P: 3.8902
• Molar Refractivity: 76.8348 cm^3
• Polarizability: 31.699617 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3