tris(4-nitrophenyl)methyl phosphate

• ChemBase ID: 179278
• Molecular Formular: C21H18N3O10P
• Molecular Mass: 503.355481
• Monoisotopic Mass: 503.07298042
• SMILES: P(=O)(OCc1ccc(cc1)[N+](=O)[O-])(OCc1ccc(cc1)[N+](=O)[O-])OCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=P(OCc1ccc(cc1)[N+](=O)[O-])(OCc1ccc(cc1)[N+](=O)[O-])OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H18N3O10P/c25-22(26)19-7-1-16(2-8-19)13-32-35(31,33-14-17-3-9-20(10-4-17)23(27)28)34-15-18-5-11-21(12-6-18)24(29)30/h1-12H,13-15H2
• InChIKey: VFVYCNYEQFSMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(4-nitrophenyl)methyl phosphate
• IUPAC Traditional name: tris(4-nitrophenyl)methyl phosphate
• Synonyms: 4-Nitro-benzenemethanol Phosphate; NSC 401698; Tris(p-nitrobenzyl) Phosphate

Database IDs

• CAS Number: 66777-93-3
• PubChem SID: 164235188
• PubChem CID: 344657

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.10715
• LogD (pH = 7.4): 5.10715
• Log P: 5.10715
• Molar Refractivity: 123.9107 cm^3
• Polarizability: 46.22609 Å^3
• Polar Surface Area: 182.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T886060

Phosphorylating reagent