1-{[azido(4-nitrophenoxy)phosphoryl]oxy}-4-nitrobenzene

• ChemBase ID: 291819
• Molecular Formular: C12H8N5O7P
• Molecular Mass: 365.194981
• Monoisotopic Mass: 365.01613425
• SMILES: O=P(Oc1ccc([N+](=O)[O-])cc1)(N=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=P(N=[N+]=[N-])(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N5O7P/c13-14-15-25(22,23-11-5-1-9(2-6-11)16(18)19)24-12-7-3-10(4-8-12)17(20)21/h1-8H
• InChIKey: XNXROBVMVVUMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[azido(4-nitrophenoxy)phosphoryl]oxy}-4-nitrobenzene
• IUPAC Traditional name: 1-{[azido(4-nitrophenoxy)phosphoryl]oxy}-4-nitrobenzene
• Synonyms: Bis(4-Nitrophenyl) phosphorazidate

Database IDs

• CAS Number: 51250-91-0
• MDL Number: MFCD08274943
• PubChem SID: 180677350
• PubChem CID: 11068529

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.887666
• LogD (pH = 7.4): 2.887666
• Log P: 3.0017116
• Molar Refractivity: 81.9052 cm^3
• Polarizability: 30.909523 Å^3
• Polar Surface Area: 151.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 7

PROPERTIES

Product Information

• Purity: 95+%