bis(4-nitrophenoxy)phosphinic acid hydrate

• ChemBase ID: 152800
• Molecular Formular: C12H11N2O9P
• Molecular Mass: 358.197501
• Monoisotopic Mass: 358.02021657
• SMILES: c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-].O
• Canonical SMILES: OP(=O)(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-].O
• InChI: InChI=1S/C12H9N2O8P.H2O/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18;/h1-8H,(H,19,20);1H2
• InChIKey: AJCYEUQRBLMJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-nitrophenoxy)phosphinic acid hydrate
• IUPAC Traditional name: bis(p-nitrophenyl)phosphate hydrate
• Synonyms: 4-Nitrophenyl phosphate monobasic; Bis(4-nitrophenyl) phosphate hydrate; 双(4-硝基苯基)磷酸酯 水合物

Database IDs

• CAS Number: 66777-94-4
• MDL Number: MFCD00149505
• Beilstein Number: 2064857
• PubChem SID: 162246943; 24849104
• PubChem CID: 16211304

CALCULATED PROPERTIES

• Acid pKa: 0.84982276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5576004
• LogD (pH = 7.4): 0.5553331
• Log P: 2.9317029
• Molar Refractivity: 77.8211 cm^3
• Polarizability: 29.04815 Å^3
• Polar Surface Area: 147.4 Å^2
• Rotatable Bonds: 6
• 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: 2-8°C

Product Information

• Purity: ≥97.0% (dried material, T)
• Linear Formula: (O2NC6H4O)2P(O)OH

DETAILS

Sigma Aldrich - 15125

Packaging
5 g in glass bottle