N-{4-[2-(4-nitrophenyl)diazen-1-yl]phenyl}prop-2-enamide

• ChemBase ID: 139478
• Molecular Formular: C15H12N4O3
• Molecular Mass: 296.28078
• Monoisotopic Mass: 296.09094026
• SMILES: C=CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: C=CC(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H12N4O3/c1-2-15(20)16-11-3-5-12(6-4-11)17-18-13-7-9-14(10-8-13)19(21)22/h2-10H,1H2,(H,16,20)
• InChIKey: UFJASOUPUMZANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(4-nitrophenyl)diazen-1-yl]phenyl}prop-2-enamide
• IUPAC Traditional name: N-{4-[2-(4-nitrophenyl)diazen-1-yl]phenyl}prop-2-enamide
• Synonyms: Disperse Orange 3 acrylamide; 分散橙 3 丙烯酰胺

Database IDs

• CAS Number: 150375-01-2
• MDL Number: MFCD05664330
• PubChem SID: 24881607; 162233726
• PubChem CID: 3463796

CALCULATED PROPERTIES

• Acid pKa: 14.382783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.313126
• LogD (pH = 7.4): 4.313127
• Log P: 4.313127
• Molar Refractivity: 87.2124 cm^3
• Polarizability: 29.923368 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206.5 °C (dec.)(lit.)
• Absorption Wavelength: λmax 222 nm (2nd); λmax 375 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: NO2C6H4N2C6H4NHCOCH=CH2

DETAILS

Sigma Aldrich - 595969

Other Notes
NLO material
Packaging
100 mg in glass bottle