bis[(4-nitrophenyl)methoxy]phosphinic acid

• ChemBase ID: 162370
• Molecular Formular: C14H13N2O8P
• Molecular Mass: 368.235381
• Monoisotopic Mass: 368.04095202
• SMILES: P(=O)(OCc1ccc(cc1)[N+](=O)[O-])(OCc1ccc(cc1)[N+](=O)[O-])O
• Canonical SMILES: OP(=O)(OCc1ccc(cc1)[N+](=O)[O-])OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13N2O8P/c17-15(18)13-5-1-11(2-6-13)9-23-25(21,22)24-10-12-3-7-14(8-4-12)16(19)20/h1-8H,9-10H2,(H,21,22)
• InChIKey: JSPSCIMSQMTXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(4-nitrophenyl)methoxy]phosphinic acid
• IUPAC Traditional name: bis(4-nitrophenyl)methoxyphosphinic acid
• Synonyms: 4-Nitro-benzenemethanol Hydrogen Phosphate; p-Nitro-benzyl Alcohol Hydrogen Phosphate; NSC 401700; Bis(p-nitrobenzyl) Phosphate

Database IDs

• CAS Number: 14390-40-0
• PubChem SID: 162256505
• PubChem CID: 344658

CALCULATED PROPERTIES

• Acid pKa: 1.8510655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7108254
• LogD (pH = 7.4): 0.688624
• Log P: 3.0647323
• Molar Refractivity: 87.4911 cm^3
• Polarizability: 32.702396 Å^3
• Polar Surface Area: 147.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B504070

Phosphorylating reagent