bis(2,5-dimethoxy-4-[(E)-2-(4-nitrophenyl)diazen-1-yl]benzene-1-diazonium) dichlorozinc dichloride

• ChemBase ID: 133430
• Molecular Formular: C28H24Cl4N10O8Zn
• Molecular Mass: 835.74436
• Monoisotopic Mass: 831.9824105
• SMILES: COc1cc(c(cc1[N+]#N)OC)/N=N/c1ccc(cc1)[N+](=O)[O-].COc1cc(c(cc1[N+]#N)OC)/N=N/c1ccc(cc1)[N+](=O)[O-].[Cl-].[Cl-].Cl[Zn]Cl
• Canonical SMILES: COc1cc([N+]#N)c(cc1/N=N/c1ccc(cc1)[N+](=O)[O-])OC.COc1cc([N+]#N)c(cc1/N=N/c1ccc(cc1)[N+](=O)[O-])OC.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/2C14H12N5O4.4ClH.Zn/c2*1-22-13-8-12(14(23-2)7-11(13)16-15)18-17-9-3-5-10(6-4-9)19(20)21;;;;;/h2*3-8H,1-2H3;4*1H;/q2*+1;;;;;+2/p-4/b2*18-17+
• InChIKey: NZWZSUSPTZUGNN-YILBYWLSSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,5-dimethoxy-4-[(E)-2-(4-nitrophenyl)diazen-1-yl]benzene-1-diazonium) dichlorozinc dichloride; bis(2,5-dimethoxy-4-[2-(4-nitrophenyl)diazen-1-yl]benzene-1-diazonium) dichlorozinc dichloride
• IUPAC Traditional name: bis(2,5-dimethoxy-4-[(E)-2-(4-nitrophenyl)diazen-1-yl]benzenediazonium) zinc chloride dichloride; bis(2,5-dimethoxy-4-[2-(4-nitrophenyl)diazen-1-yl]benzenediazonium) zinc chloride dichloride
• Synonyms: 2,5-Dimethoxy-4-([4-nitrophenyl]azo)benzenediazonium chloride hemi(zinc chloride) salt; Brentamine fast black K salt; Fast Black K Salt hemi(zinc chloride) salt; 2,5-Dimethoxy-4-(4-nitrophenylazo)benzenediazonium chloride zinc double salt; 4-Amino-2,5-dimethoxy-4′-nitroazobenzene diazotated zinc double salt; Azoic Diazo No. 38; Fast Black K salt

Database IDs

• CAS Number: 64071-86-9
• EC Number: 264-656-1
• MDL Number: MFCD00078471
• PubChem SID: 24894935; 162227707
• PubChem CID: 16219369
• Color Index Number: 37190

CALCULATED PROPERTIES

• Acid pKa: 15.119659
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.8402746
• LogD (pH = 7.4): 3.8402746
• Log P: 3.8402746
• Molar Refractivity: 106.2742 cm^3
• Polarizability: 29.88886 Å^3
• Polar Surface Area: 117.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: practical grade; Standard Fluka
• Compostion: Dye content, ~30%
• Empirical Formula (Hill Notation): C14H12ClN5O4 · 0.5ZnCl2