N-{4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}acetamide

• ChemBase ID: 104954
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: CC(=O)Nc1ccc(cc1)/N=N/c1c(O)ccc(C)c1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O
• InChI: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)
• InChIKey: PXOZAFXVEWKXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}acetamide
• Synonyms: 4-(2-Hydroxy-5-methylphenylazo)acetanilide; N-[4-(2-Hydroxy-5-methylphenylazo)phenyl]acetamide; Disperse Yellow 3; DISPERSE YELLOW 3; 4-(2-羟基-5-甲基苯基偶氮)乙酰苯胺; N-[4-(2-羟基-5-甲苯基偶氮)苯基]乙酰胺; 分散黄 3

Database IDs

• CAS Number: 2832-40-8
• EC Number: 220-600-8
• MDL Number: MFCD00002377
• Beilstein Number: 1915225
• PubChem SID: 162092080; 24846880; 24852911
• PubChem CID: 5372015
• Color Index Number: 11855

CALCULATED PROPERTIES

• Acid pKa: 12.374327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8267047
• LogD (pH = 7.4): 3.8267014
• Log P: 3.826706
• Molar Refractivity: 82.2621 cm^3
• Polarizability: 28.811468 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-270 °C(lit.)
• Absorption Wavelength: λmax 357 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AC3662000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40-43
• Safety Statements: 22-36/37-46
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥96.0% (HPLC); Dye Content ~30%
• Grade: analytical standard, for food analysis; for microscopy
• Compostion: Dye content, 30%
• Empirical Formula (Hill Notation): C15H15N3O2

DETAILS

MP Biomedicals - 02157883

C.I. 11855
Dye content: ~ 30%

Sigma Aldrich - 215686

Packaging
50 g in glass bottle

Sigma Aldrich - 28225

Other Notes
Dye standard for the assay of allergy-inducing dyes in textiles1,2