4-[(E)-2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]-2,5-dimethoxybenzene-1-diazonium dichlorozinc chloride

• ChemBase ID: 130894
• Molecular Formular: C14H10Cl5N5O4Zn
• Molecular Mass: 554.9053
• Monoisotopic Mass: 550.84668423
• SMILES: COc1cc(c(cc1[N+]#N)OC)/N=N/c1c(cc(cc1Cl)[N+](=O)[O-])Cl.[Cl-].Cl[Zn]Cl
• Canonical SMILES: COc1cc([N+]#N)c(cc1/N=N/c1c(Cl)cc(cc1Cl)[N+](=O)[O-])OC.Cl[Zn]Cl.[Cl-]
• InChI: InChI=1S/C14H10Cl2N5O4.3ClH.Zn/c1-24-12-6-11(13(25-2)5-10(12)18-17)19-20-14-8(15)3-7(21(22)23)4-9(14)16;;;;/h3-6H,1-2H3;3*1H;/q+1;;;;+2/p-3/b20-19+
• InChIKey: BHKNLVCPKUILSR-MVIJUDHYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]-2,5-dimethoxybenzene-1-diazonium dichlorozinc chloride
• IUPAC Traditional name: 4-[(E)-2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]-2,5-dimethoxybenzenediazonium zinc chloride chloride
• Synonyms: Azoic Diazo No. 51; Fast Dark Blue R Salt; Azoic Diazo Component 51

Database IDs

• CAS Number: 6709-58-6
• EC Number: 229-758-2
• MDL Number: MFCD00135879
• PubChem SID: 24894728; 162225172
• PubChem CID: 16219344
• Color Index Number: 37195

CALCULATED PROPERTIES

• Acid pKa: 15.116041
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.048364
• LogD (pH = 7.4): 5.048364
• Log P: 5.048364
• Molar Refractivity: 115.8838 cm^3
• Polarizability: 33.849068 Å^3
• Polar Surface Area: 117.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Compostion: Dye content, ~20%