2-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethyl prop-2-enoate

• ChemBase ID: 151622
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: CCN(CCOC(=O)C=C)c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CCOC(=O)C=C
• InChI: InChI=1S/C19H20N4O4/c1-3-19(24)27-14-13-22(4-2)17-9-5-15(6-10-17)20-21-16-7-11-18(12-8-16)23(25)26/h3,5-12H,1,4,13-14H2,2H3
• InChIKey: MOUZYIAKMYUILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethyl prop-2-enoate
• IUPAC Traditional name: 2-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethyl prop-2-enoate
• Synonyms: Disperse Red 1 acrylate; 分散红 1 丙烯酸酯

Database IDs

• CAS Number: 13695-46-0
• MDL Number: MFCD04040791
• PubChem SID: 24880565; 162245773
• PubChem CID: 5066485

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.524266
• LogD (pH = 7.4): 5.5246205
• Log P: 5.5246253
• Molar Refractivity: 106.9704 cm^3
• Polarizability: 37.9969 Å^3
• Polar Surface Area: 100.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 85-104 °C (dec.)(lit.)
• Absorption Wavelength: λmax 492 nm

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: O2NC6H4N=NC6H4N(C2H5)CH2CH2OCOCCH=CH2

DETAILS

Sigma Aldrich - 570400

General description
NLO material
Packaging
1 g in glass bottle
250 mg in glass bottle