1-{2,5-dimethoxy-4-[2-(4-nitrophenyl)diazen-1-yl]phenyl}diazenium dichlorozinc chloride

• ChemBase ID: 105560
• Molecular Formular: C14H14Cl3N5O4Zn
• Molecular Mass: 488.03106
• Monoisotopic Mass: 484.94027899
• SMILES: [Cl-].COc1cc([NH+]=N)c(OC)cc1/N=N/c1ccc(cc1)[N+](=O)[O-].Cl[Zn]Cl
• Canonical SMILES: COc1cc([NH+]=N)c(cc1/N=N/c1ccc(cc1)[N+](=O)[O-])OC.Cl[Zn]Cl.[Cl-]
• InChI: InChI=1S/C14H13N5O4.3ClH.Zn/c1-22-13-8-12(14(23-2)7-11(13)16-15)18-17-9-3-5-10(6-4-9)19(20)21;;;;/h3-8,15H,1-2H3;3*1H;/q;;;;+2/p-2
• InChIKey: KTSPHVBBBOGQDW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,5-dimethoxy-4-[2-(4-nitrophenyl)diazen-1-yl]phenyl}diazenium dichlorozinc chloride
• IUPAC Traditional name: 1-{2,5-dimethoxy-4-[2-(4-nitrophenyl)diazen-1-yl]phenyl}diazenium zinc chloride chloride
• Synonyms: C.I. 37190; 2,5-Dimethoxy-4-[(4-nitrophenyl)azo]benzenediazonium chloride tetrachlorozincate (2:1); FAST BLACK K SALT

Database IDs

• CAS Number: 64071-86-9
• EC Number: 264-656-1
• PubChem SID: 162093843
• PubChem CID: 5748680

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.0941434
• LogD (pH = 7.4): 4.0941505
• Log P: 4.0941505
• Molar Refractivity: 87.6153 cm^3
• Polarizability: 30.489107 Å^3
• Polar Surface Area: 126.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• Australian Hazchem: 2X
• Risk Statements: R:36/37/38-40
• Safety Statements: S:36/37/39-46

Product Information

• Purity: Dye Content ≥20%

DETAILS

MP Biomedicals - 02191236

C.I. 37190
Dye content: Min. 20%