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

• ChemBase ID: 149516
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1cc(ccc1N)/N=N/c1ccc(cc1)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)/N=N/c1ccc(cc1)N)CCO
• InChI: InChI=1S/C16H20N4O2/c17-13-1-3-14(4-2-13)18-19-15-5-7-16(8-6-15)20(9-11-21)10-12-22/h1-8,21-22H,9-12,17H2
• InChIKey: NZKTVPCPQIEVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[2-(4-aminophenyl)diazen-1-yl]phenyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({4-[2-(4-aminophenyl)diazen-1-yl]phenyl}(2-hydroxyethyl)amino)ethanol
• Synonyms: 2,2′-[4-(4-Aminophenylazo)phenylimino]diethanol; Disperse Black 9

Database IDs

• CAS Number: 20721-50-0
• EC Number: 243-987-5
• MDL Number: MFCD00161159
• PubChem SID: 162243681; 24869221
• PubChem CID: 88669

CALCULATED PROPERTIES

• Acid pKa: 15.27807
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.2764163
• LogD (pH = 7.4): 2.2780328
• Log P: 2.2780533
• Molar Refractivity: 92.0906 cm^3
• Polarizability: 32.446327 Å^3
• Polar Surface Area: 94.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160 °C(lit.)
• Absorption Wavelength: λmax 461 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

• Compostion: Dye content, 97%
• Linear Formula: H2NC6H4N=NC6H4N(CH2CH2OH)2

DETAILS

Sigma Aldrich - 456691

Packaging
5 g in glass bottle