4-(phenylamino)benzene-1-diazonium hydrogen sulfate

• ChemBase ID: 150660
• Molecular Formular: C12H11N3O4S
• Molecular Mass: 293.29844
• Monoisotopic Mass: 293.04702685
• SMILES: c1ccc(cc1)Nc1ccc(cc1)[N+]#N.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.N#[N+]c1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C12H10N3.H2O4S/c13-15-12-8-6-11(7-9-12)14-10-4-2-1-3-5-10;1-5(2,3)4/h1-9,14H;(H2,1,2,3,4)/q+1;/p-1
• InChIKey: FMRQRWPEQSPSDG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylamino)benzene-1-diazonium hydrogen sulfate
• IUPAC Traditional name: 4-(phenylamino)benzenediazonium hydrogensulfate
• Synonyms: 4-Aminodiphenylamine diazonium sulfate; 4-Diazodiphenylamine sulfate; Azoic Diazo Component 22; Azoic Diazo No. 22; Variamine Blue RT Salt

Database IDs

• CAS Number: 4477-28-5
• EC Number: 224-756-8
• MDL Number: MFCD00011895
• PubChem SID: 162244821; 24852009
• PubChem CID: 78231
• Color Index Number: 37240

CALCULATED PROPERTIES

• Acid pKa: 16.011278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.249665
• LogD (pH = 7.4): 3.249665
• Log P: 3.249665
• Molar Refractivity: 80.1903 cm^3
• Polarizability: 22.387094 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 377 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C6H5NHC6H4N2 · HSO4

DETAILS

Sigma Aldrich - 201464

Packaging
25 g in glass bottle