N-{4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}(2H3)acetamide

• ChemBase ID: 157008
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: CC(=O)Nc1ccc(cc1)/N=N/c1cc(ccc1O)C
• 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}(^2H₃)acetamide
• IUPAC Traditional name: N-{4-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]phenyl}(^2H₃)acetamide
• Synonyms: 4-(2-Hydroxy-5-methylphenylazo)acetanilide-d3; N-[4-(2-Hydroxy-5-methylphenylazo)phenyl]acetamide-d3; Disperse Yellow 3-d3; 4-(2-羟基-5-甲基苯基偶氮)乙酰苯胺-d3; N-[4-(2-羟基-5-甲苯基偶氮)苯基]乙酰胺-d3; 分散黄 3-d3

Database IDs

• CAS Number: 947601-96-9
• MDL Number: MFCD09753324
• PubChem SID: 162251145; 24859792
• PubChem CID: 16212083

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: 28.811598 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• 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, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C15D3H12N3O2