bis(4-nitrophenyl)methyl chlorophosphonate

• ChemBase ID: 162372
• Molecular Formular: C14H12ClN2O7P
• Molecular Mass: 386.681041
• Monoisotopic Mass: 386.00706504
• SMILES: P(=O)(OCc1ccc(cc1)[N+](=O)[O-])(OCc1ccc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: ClP(=O)(OCc1ccc(cc1)[N+](=O)[O-])OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12ClN2O7P/c15-25(22,23-9-11-1-5-13(6-2-11)16(18)19)24-10-12-3-7-14(8-4-12)17(20)21/h1-8H,9-10H2
• InChIKey: IGRFBFTXYUVGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-nitrophenyl)methyl chlorophosphonate
• IUPAC Traditional name: bis(4-nitrophenyl)methyl chlorophosphonate
• Synonyms: Phosphorochloridic Acid Bis[(4-nitrophenyl)methyl] Ester; p-Nitro-benzyl Alcohol Phosphorochloridate; Phosphorochloridic Acid Bis(p-nitrobenzyl) Ester; Bis(p-nitrobenzyl) Phosphorochloridate

Database IDs

• CAS Number: 57188-46-2
• PubChem SID: 162256507
• PubChem CID: 3345673

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8301284
• LogD (pH = 7.4): 3.8301284
• Log P: 3.8301284
• Molar Refractivity: 91.0628 cm^3
• Polarizability: 34.145077 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethylformamide; DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B505000

Phosphorylating reagent

REFERENCES

• Sakamoto, M., et al.: J. Antibiotics, 43, 1254 (1990)