tris(4-nitrophenyl) phosphate

• ChemBase ID: 111527
• Molecular Formular: C18H12N3O10P
• Molecular Mass: 461.275741
• Monoisotopic Mass: 461.02603023
• SMILES: [O-][N+](=O)c1ccc(OP(=O)(Oc2ccc(cc2)[N+](=O)[O-])Oc2ccc(cc2)[N+](=O)[O-])cc1
• Canonical SMILES: O=P(Oc1ccc(cc1)[N+](=O)[O-])(Oc1ccc(cc1)[N+](=O)[O-])Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H12N3O10P/c22-19(23)13-1-7-16(8-2-13)29-32(28,30-17-9-3-14(4-10-17)20(24)25)31-18-11-5-15(6-12-18)21(26)27/h1-12H
• InChIKey: RZSPPBDBWOJRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(4-nitrophenyl) phosphate
• IUPAC Traditional name: tris(4-nitrophenyl) phosphate
• Synonyms: TRIS(p-NITROPHENYL)PHOSPHATE; Phosphoric acid tri(4-nitrophenyl ester); Tris(4-nitrophenyl) phosphate; Phosphoric Acid Tris-(4-nitro-phenyl)ester; Tris(4-nitrophenyl)phosphate

Database IDs

• CAS Number: 3871-20-3; 66777-94-4
• EC Number: 223-389-0
• MDL Number: MFCD00024649
• Beilstein Number: 1898010
• PubChem SID: 24889869; 162089388
• PubChem CID: 77473

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.907606
• LogD (pH = 7.4): 4.907606
• Log P: 4.907606
• Molar Refractivity: 109.4057 cm^3
• Polarizability: 40.72226 Å^3
• Polar Surface Area: 182.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158 °C; 157-159°C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C18H12N3O10P

DETAILS

MP Biomedicals - 05219694

MP Biomedicals Rare Chemical collection