(4-nitrophenoxy)phosphonic acid magnesium dihydride

• ChemBase ID: 153309
• Molecular Formular: C6H6MgNO6P
• Molecular Mass: 243.393701
• Monoisotopic Mass: 242.97831525
• SMILES: c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O.[Mg]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OP(=O)(O)O.[Mg]
• InChI: InChI=1S/C6H6NO6P.Mg/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;/h1-4H,(H2,10,11,12)
• InChIKey: NYNKGIKUEBULSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenoxy)phosphonic acid magnesium dihydride
• IUPAC Traditional name: nitrophenylphosphic acid magnesium dihydride
• Synonyms: 4-Nitrophenyl phosphate magnesium salt; 4-硝基苯磷酸盐 镁盐

Database IDs

• CAS Number: 32348-90-6
• EC Number: 251-002-5
• MDL Number: MFCD00069871
• PubChem SID: 162247448; 24897574
• PubChem CID: 16219733

CALCULATED PROPERTIES

• Acid pKa: 1.777862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4257605
• LogD (pH = 7.4): -2.1587105
• Log P: 0.9557995
• Molar Refractivity: 46.2365 cm^3
• Polarizability: 17.407852 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Linear Formula: O2NC6H4OP(O)O2Mg