2-[(2-hydroxyethyl)({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethan-1-ol

• ChemBase ID: 150938
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1cc(ccc1/N=N/c1ccc(cc1)[N+](=O)[O-])N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CCO
• InChI: InChI=1S/C16H18N4O4/c21-11-9-19(10-12-22)15-5-1-13(2-6-15)17-18-14-3-7-16(8-4-14)20(23)24/h1-8,21-22H,9-12H2
• InChIKey: GHDZRIQTRDZCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]ethanol
• Synonyms: Disperse Red 19; 分散红 19

Database IDs

• CAS Number: 2734-52-3
• EC Number: 220-354-1
• MDL Number: MFCD00044367
• PubChem SID: 162245097; 24852912
• PubChem CID: 17651
• Color Index Number: 11130

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.046941
• LogD (pH = 7.4): 3.0469632
• Log P: 3.0469635
• Molar Refractivity: 94.7149 cm^3
• Polarizability: 33.213512 Å^3
• Polar Surface Area: 114.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 495 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C16H18N4O4

DETAILS

Sigma Aldrich - 215767

Application
NLO material
Packaging
5 g in glass bottle