4-nitro-N,N-diphenylaniline

• ChemBase ID: 175165
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: N(c1ccc(cc1)[N+](=O)[O-])(c1ccccc1)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H14N2O2/c21-20(22)18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H
• InChIKey: UQOKZDUUBVGFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N,N-diphenylaniline
• IUPAC Traditional name: 4-nitro-N,N-diphenylaniline
• Synonyms: N-(4-Nitrophenyl)-N,N-diphenylamine; (p-Nitrophenyl)diphenylamine; N,N-Diphenyl-4-nitroaniline; 4-Nitro-triphenylamine; NSC 507491; 4-Nitrophenyl Diphenylamine

Database IDs

• CAS Number: 4316-57-8
• PubChem SID: 164231075
• PubChem CID: 350141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2347903
• LogD (pH = 7.4): 5.2347903
• Log P: 5.2347903
• Molar Refractivity: 85.539 cm^3
• Polarizability: 32.504074 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Bright Yellow Solid
• Melting Point: 141-143°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%