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

• ChemBase ID: 139480
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: CC(=C)C(=O)Nc1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(=C)C)Nc1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H14N4O3/c1-11(2)16(21)17-12-3-5-13(6-4-12)18-19-14-7-9-15(10-8-14)20(22)23/h3-10H,1H2,2H3,(H,17,21)
• InChIKey: TZNAGCCEDCKZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58142-15-7
• MDL Number: MFCD04974109
• PubChem SID: 162233728; 24881604
• PubChem CID: 4574980

CALCULATED PROPERTIES

• Acid pKa: 14.160653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7086763
• LogD (pH = 7.4): 4.7086773
• Log P: 4.708678
• Molar Refractivity: 91.5695 cm^3
• Polarizability: 31.758398 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-204 °C (dec.)(lit.)
• Absorption Wavelength: λmax 377 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

Product Information

• Grade: technical grade
• Linear Formula: NO2C6H4N=NC6H4NHCOC(CH3)=CH2

DETAILS

Sigma Aldrich - 595845

Other Notes
NLO material
Packaging
1 g in glass bottle