4-[2-(4-nitrophenyl)diazen-1-yl]-N-phenylaniline

• ChemBase ID: 104952
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/c1ccc(Nc2ccccc2)cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/c1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H
• InChIKey: YFVXLROHJBSEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-nitrophenyl)diazen-1-yl]-N-phenylaniline
• IUPAC Traditional name: disperse orange 1; 4-[2-(4-nitrophenyl)diazen-1-yl]-N-phenylaniline
• Synonyms: 4-(4-Nitrophenylazo)diphenylamine; Disperse Orange 1; DISPERSE ORANGE 1; 4-[(4-硝基苯基)偶氮]-N-苯基苯胺; 分散橙 1

Database IDs

• CAS Number: 2581-69-3
• EC Number: 219-954-6
• MDL Number: MFCD00007311
• PubChem SID: 24852726; 162091814; 24857442
• PubChem CID: 17414
• Color Index Number: 11080

CALCULATED PROPERTIES

• Acid pKa: 19.782694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.7590365
• LogD (pH = 7.4): 5.7590494
• Log P: 5.7590494
• Molar Refractivity: 96.1879 cm^3
• Polarizability: 34.14689 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 483 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: JJ9700000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC); Dye Content ~15%
• Grade: analytical standard, for food analysis
• Compostion: Dye content, ~15%
• Linear Formula: O2NC6H4N=NC6H4NHC6H5

DETAILS

MP Biomedicals - 02157877

C.I. 11080
(4-[p-Nitrophenylazo]diphenylamine)
Dye content: ~ 15%

Sigma Aldrich - 212288

Packaging
50 g in glass bottle