4-nitro-N,N-bis(4-nitrophenyl)aniline

• ChemBase ID: 158684
• Molecular Formular: C18H12N4O6
• Molecular Mass: 380.31108
• Monoisotopic Mass: 380.07568412
• SMILES: c1cc(ccc1N(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H
• InChIKey: LSNJBIDKQIRWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N,N-bis(4-nitrophenyl)aniline
• IUPAC Traditional name: 4-nitro-N,N-bis(4-nitrophenyl)aniline
• Synonyms: Tris(4-nitrophenyl)amine; Tris(4-nitrophenyl)amine; 4,4',4''-Trinitrotriphenylamine; 4-Nitro-N,N-bis(4-nitrophenyl)benzenamine; Tris(p-nitrophenyl)amine; 三(4-硝基苯基)胺

Database IDs

• CAS Number: 20440-93-1
• MDL Number: MFCD00024636
• PubChem SID: 162252820; 24860326
• PubChem CID: 88538

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.1147585
• LogD (pH = 7.4): 5.1147585
• Log P: 5.1147585
• Molar Refractivity: 98.18 cm^3
• Polarizability: 36.317272 Å^3
• Polar Surface Area: 132.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Nitrobenzene; Slightly Sol. in DMSO
• Apperance: Brown Solid
• Melting Point: >300 °C(lit.); >300°C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Grade: technical grade
• Linear Formula: (O2NC6H4)3N

DETAILS

Sigma Aldrich - 335495

Packaging
5, 25 g in glass bottle

REFERENCES

• Bollaert, V., et al.: Adv. Mater., 5, 4, 268 (1993)