bis(4-benzamido-2-methoxy-5-methylbenzene-1-diazonium) dichlorozinc dichloride

• ChemBase ID: 133361
• Molecular Formular: C30H28Cl4N6O4Zn
• Molecular Mass: 743.77312
• Monoisotopic Mass: 740.02175613
• SMILES: Cc1cc(c(cc1NC(=O)c1ccccc1)OC)[N+]#N.Cc1cc(c(cc1NC(=O)c1ccccc1)OC)[N+]#N.[Cl-].[Cl-].Cl[Zn]Cl
• Canonical SMILES: COc1cc(NC(=O)c2ccccc2)c(cc1[N+]#N)C.COc1cc(NC(=O)c2ccccc2)c(cc1[N+]#N)C.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/2C15H13N3O2.4ClH.Zn/c2*1-10-8-13(18-16)14(20-2)9-12(10)17-15(19)11-6-4-3-5-7-11;;;;;/h2*3-9H,1-2H3;4*1H;/q;;;;;;+2/p-2
• InChIKey: KIWIFIXMWIMRBZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-benzamido-2-methoxy-5-methylbenzene-1-diazonium) dichlorozinc dichloride
• IUPAC Traditional name: bis(4-benzamido-2-methoxy-5-methylbenzenediazonium) zinc chloride dichloride
• Synonyms: 4-Amino-5-methoxy-2-methylbenzanilide diazotated zinc double salt; 4-Benzoylamino-2-methoxy-5-methylbenzenediazonium chloride hemi(zinc chloride) salt; Azoic Diazo No. 41; Fast Violet B Salt

Database IDs

• CAS Number: 14726-28-4
• EC Number: 238-775-4
• MDL Number: MFCD00083330
• PubChem SID: 24852013; 24888305; 162227638; 24868363; 24894789
• PubChem CID: 16211450
• Color Index Number: 37165

CALCULATED PROPERTIES

• Acid pKa: 8.450433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.286397
• LogD (pH = 7.4): 4.038879
• Log P: 3.2573743
• Molar Refractivity: 98.742 cm^3
• Polarizability: 28.54027 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: capsule
• Absorption Wavelength: λmax 326 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Grade: for microscopy (Hist.)
• Compostion: Dye content, ≥97%; Dye content, 97%
• Clinical: for in vitro diagnostic use
• Shelf Life: (Expiry date on the label.)
• Quality Level: IVD
• Linear Formula: C15H14N3O2 · 0.5 ZnCl4

DETAILS

Sigma Aldrich - 851

Components
Preweighed 12 mg capsules

Sigma Aldrich - 201596

Packaging
1 g in glass bottle