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

• ChemBase ID: 138981
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: CCN(CCC#N)c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: N#CCCN(c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C17H17N5O2/c1-2-21(13-3-12-18)16-8-4-14(5-9-16)19-20-15-6-10-17(11-7-15)22(23)24/h4-11H,2-3,13H2,1H3
• InChIKey: ZSPPPAFDNHYXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]propanenitrile
• IUPAC Traditional name: 3-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]propanenitrile
• Synonyms: 3-[N-Ethyl-4-(4-nitrophenylazo)phenylamino]propionitrile; Disperse Orange 25; 4-[N-(2-氰乙基)-N-乙基氨基]-4'-硝基偶氮苯; 分散橙 25

Database IDs

• CAS Number: 31482-56-1
• EC Number: 250-654-8
• MDL Number: MFCD00011736
• PubChem SID: 24862457; 162233232
• PubChem CID: 92278

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.555851
• LogD (pH = 7.4): 4.5569067
• Log P: 4.5569205
• Molar Refractivity: 96.6422 cm^3
• Polarizability: 33.620575 Å^3
• Polar Surface Area: 97.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C (dec.)(lit.)
• Absorption Wavelength: λmax 455 nm; λmax 457 nm

Safety Information

• RTECS: TZ4700000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 20%; Dye content, 95%
• Linear Formula: O2NC6H4N=NC6H4N(C2H5)CH2CH2CN

DETAILS

Sigma Aldrich - 215732

Features and Benefits
Adsorptive incorporation into molecular sieves yielded nanocomposites with nonlinear and photosensitive optical properties.1

Sigma Aldrich - 364819

Application
NLO material
Features and Benefits
Adsorptive incorporation into molecular sieves yielded nanocomposites with nonlinear and photosensitive optical properties.1
Packaging
5 g in glass bottle