1-(4-nitrophenyl)-3-[4-(2-phenyldiazen-1-yl)phenyl]triaz-1-ene

• ChemBase ID: 107445
• Molecular Formular: C18H14N6O2
• Molecular Mass: 346.34276
• Monoisotopic Mass: 346.11782372
• SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/Nc1ccc(cc1)/N=N/c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/Nc1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C18H14N6O2/c25-24(26)18-12-10-17(11-13-18)22-23-21-16-8-6-15(7-9-16)20-19-14-4-2-1-3-5-14/h1-13H,(H,21,22)
• InChIKey: SMMIDVLUFMPWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-3-[4-(2-phenyldiazen-1-yl)phenyl]triaz-1-ene
• IUPAC Traditional name: 1-(4-nitrophenyl)-3-[4-(2-phenyldiazen-1-yl)phenyl]triaz-1-ene
• Synonyms: CADION; 1-(4-Nitrophenyl)-3-(4-phenylazophenyl)triazene; Cadion; 对硝基苯重氮氨基偶氮苯; 镉试剂

Database IDs

• CAS Number: 5392-67-6
• EC Number: 226-395-1
• MDL Number: MFCD00007308
• Beilstein Number: 935340
• PubChem SID: 162093902; 24852523
• PubChem CID: 79359

CALCULATED PROPERTIES

• Acid pKa: 18.643711
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.2678823
• LogD (pH = 7.4): 6.267893
• Log P: 6.267893
• Molar Refractivity: 107.027 cm^3
• Polarizability: 35.81895 Å^3
• Polar Surface Area: 107.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 15-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (TLC)
• Quality: for spectrophotometric det. of Cd, Ni
• Empirical Formula (Hill Notation): C18H14N6O2

DETAILS

MP Biomedicals - 05203764

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 20860

Other Notes
Reagent for the determination of Cadmium(II)1