4-benzamido-5-chloro-2-methylbenzene-1-diazonium chloride

• ChemBase ID: 104999
• Molecular Formular: C14H11Cl2N3O
• Molecular Mass: 308.16264
• Monoisotopic Mass: 307.02791735
• SMILES: [Cl-].Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1[N+]#N
• Canonical SMILES: N#[N+]c1cc(Cl)c(cc1C)NC(=O)c1ccccc1.[Cl-]
• InChI: InChI=1S/C14H10ClN3O.ClH/c1-9-7-13(11(15)8-12(9)18-16)17-14(19)10-5-3-2-4-6-10;/h2-8H,1H3;1H
• InChIKey: SARKXLKWFKNUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzamido-5-chloro-2-methylbenzene-1-diazonium chloride
• IUPAC Traditional name: 4-benzamido-5-chloro-2-methylbenzenediazonium chloride
• Synonyms: 5-Chloro-4-benzamido-2-methylbenzenediazonium chloride hemi(zinc chloride) salt; Fast Red Violet LB Salt; 5-Chloro-4-benzamido-2-methylbenzenediazonium chloride, hemi[zinc chloride] salt; FAST RED VIOLET LB SALT

Database IDs

• CAS Number: 32348-81-5
• MDL Number: MFCD00011892
• PubChem SID: 24894842; 162093306
• PubChem CID: 16219357

CALCULATED PROPERTIES

• Acid pKa: 7.8780484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1185627
• LogD (pH = 7.4): 5.2341123
• Log P: 4.01909
• Molar Refractivity: 97.0836 cm^3
• Polarizability: 27.916737 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 342 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• 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; room temp

Product Information

• Purity: Dye Content ~85%
• Compostion: Dye content, ~85%; Dye content, 95%
• Linear Formula: C14H11Cl2N3O · ½ZnCl2

DETAILS

MP Biomedicals - 02158029

Dye content: ~85%

Sigma Aldrich - F3381

包装
1, 5 g in glass bottle
100, 250, 500 mg in glass bottle