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

• ChemBase ID: 145433
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: CCN(CCO)c1ccc(cc1)/N=N/c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: OCCN(c1ccc(cc1)/N=N/c1ccc(cc1Cl)[N+](=O)[O-])CC
• InChI: InChI=1S/C16H17ClN4O3/c1-2-20(9-10-22)13-5-3-12(4-6-13)18-19-16-8-7-14(21(23)24)11-15(16)17/h3-8,11,22H,2,9-10H2,1H3
• InChIKey: FEJPWLNPOFOBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethanol
• Synonyms: 2-[4-(2-Chloro-4-nitrophenylazo)-N-ethylphenylamino]ethanol; Disperse Red 13; 2-[[4-[(2-氯-4-硝基苯基)偶氮]苯基]乙氨基]乙醇; 分散红 13

Database IDs

• CAS Number: 3180-81-2
• EC Number: 221-668-1
• MDL Number: MFCD00007208
• PubChem SID: 24862458; 162239639
• PubChem CID: 18516
• Color Index Number: 11115

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.697588
• LogD (pH = 7.4): 4.697914
• Log P: 4.697918
• Molar Refractivity: 97.976 cm^3
• Polarizability: 34.50074 Å^3
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-129 °C(lit.)
• Absorption Wavelength: λmax 503 nm

Safety Information

• RTECS: KK1990000
• 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, 95%
• Linear Formula: ClC6H3(NO2)N=NC6H4N(C2H5)CH2CH2OH

DETAILS

Sigma Aldrich - 364827

Application
NLO material
Packaging
25 g in poly bottle
5 g in glass bottle