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

• ChemBase ID: 130594
• Molecular Formular: C28H22Cl6N6O2Zn
• Molecular Mass: 752.61128
• Monoisotopic Mass: 747.92268205
• SMILES: Cc1cc(c(cc1NC(=O)c1ccccc1)Cl)[N+]#N.Cc1cc(c(cc1NC(=O)c1ccccc1)Cl)[N+]#N.[Cl-].[Cl-].Cl[Zn]Cl
• Canonical SMILES: N#[N+]c1cc(C)c(cc1Cl)NC(=O)c1ccccc1.N#[N+]c1cc(C)c(cc1Cl)NC(=O)c1ccccc1.Cl[Zn]Cl.[Cl-].[Cl-]
• InChI: InChI=1S/2C14H10ClN3O.4ClH.Zn/c2*1-9-7-13(18-16)11(15)8-12(9)17-14(19)10-5-3-2-4-6-10;;;;;/h2*2-8H,1H3;4*1H;/q;;;;;;+2/p-2
• InChIKey: IVOFXIDUIYHLQW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-benzamido-2-chloro-5-methylbenzene-1-diazonium) dichlorozinc dichloride
• IUPAC Traditional name: bis(4-benzamido-2-chloro-5-methylbenzenediazonium) zinc chloride dichloride
• Synonyms: 2-Chloro-4-benzamido-5-methylbenzenediazonium chloride hemi(zinc chloride) salt; 2-氯-4-苯甲酰氨基-5-甲苯重氮氯化物 半(氯化锌) 盐

Database IDs

• CAS Number: 102601-62-7
• MDL Number: MFCD00666479
• PubChem SID: 24892773; 162224872
• PubChem CID: 45043528

CALCULATED PROPERTIES

• Acid pKa: 8.297519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0597844
• LogD (pH = 7.4): 4.9187474
• Log P: 4.01909
• Molar Refractivity: 97.0836 cm^3
• Polarizability: 27.964602 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - C5272

Other Notes
固红紫 LB 盐异构体