2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]benzene-1-diazonium hydrogen sulfate

• ChemBase ID: 130820
• Molecular Formular: C14H14N4O4S
• Molecular Mass: 334.35036
• Monoisotopic Mass: 334.07357595
• SMILES: Cc1ccccc1/N=N/c1ccc(c(c1)C)[N+]#N.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.N#[N+]c1ccc(cc1C)/N=N/c1ccccc1C
• InChI: InChI=1S/C14H13N4.H2O4S/c1-10-5-3-4-6-14(10)18-17-12-7-8-13(16-15)11(2)9-12;1-5(2,3)4/h3-9H,1-2H3;(H2,1,2,3,4)/q+1;/p-1/b18-17+
• InChIKey: PPTXFSQSISUDAU-ZAGWXBKKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]benzene-1-diazonium hydrogen sulfate; 2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]benzene-1-diazonium hydrogen sulfate
• IUPAC Traditional name: 2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]benzenediazonium hydrogensulfate; 2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]benzenediazonium hydrogensulfate
• Synonyms: 2-Methyl-4-([2-methylphenyl]azo)benzenediazonium salt; 4-Amino-2′,3-dimethylazobenzene diazotated; Azoic Diazo No. 4; Fast Garnet GBC sulfate salt

Database IDs

• CAS Number: 101-89-3
• EC Number: 202-985-4
• MDL Number: MFCD00011883
• PubChem SID: 162225098; 24894974
• PubChem CID: 66872
• Color Index Number: 37210

CALCULATED PROPERTIES

• Acid pKa: 19.209448
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2424746
• LogD (pH = 7.4): 5.2424755
• Log P: 5.242476
• Molar Refractivity: 96.1055 cm^3
• Polarizability: 26.41454 Å^3
• Polar Surface Area: 52.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 360 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C14H14N4O4S

DETAILS

Sigma Aldrich - F8761

包装
1, 5, 25 g in glass bottle