4-sulfobenzene-1-diazonium trifluoroborane fluoride

• ChemBase ID: 166854
• Molecular Formular: C6H5BF4N2O3S
• Molecular Mass: 271.9851128
• Monoisotopic Mass: 272.00500631
• SMILES: c1cc(ccc1S(=O)(=O)O)[N+]#N.B(F)(F)F.[F-]
• Canonical SMILES: FB(F)F.N#[N+]c1ccc(cc1)S(=O)(=O)O.[F-]
• InChI: InChI=1S/C6H4N2O3S.BF3.FH/c7-8-5-1-3-6(4-2-5)12(9,10)11;2-1(3)4;/h1-4H;;1H
• InChIKey: UBORUNAVHVKWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfobenzene-1-diazonium trifluoroborane fluoride
• IUPAC Traditional name: 4-sulfobenzenediazonium boron trifluoride fluoride
• Synonyms: 4-Sulfobenzenediazonium Tetrafluoroborate; p-Sulfobenzenediazonium Tetrafluoroborate; 4-(Diazonium)benzenesulfonic Acid, Fluoroborate Salt

Database IDs

• CAS Number: 2145-24-6
• PubChem SID: 162260987
• PubChem CID: 46781229

CALCULATED PROPERTIES

• Acid pKa: -3.362919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0142472
• LogD (pH = 7.4): 3.0142472
• Log P: 0.990646
• Molar Refractivity: 62.3266 cm^3
• Polarizability: 16.358438 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Partially Soluble in Ethanol; Water
• Apperance: Off-White to Pale Gray Solid
• Melting Point: >124°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D416885

It is used for preparation of azoboronic acid derivative as agent for sugar detection.