quinoline-8-sulfonic acid

• ChemBase ID: 69765
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: n1cccc2cccc(c12)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C9H7NO3S/c11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)
• InChIKey: SXVRECLPTCOMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-8-sulfonic acid
• IUPAC Traditional name: quinoline-8-sulfonic acid
• Synonyms: Quinoline-8-sulfonic acid; 8-Quinolinesulfonic acid; 喹啉-8-磺酸

Database IDs

• CAS Number: 85-48-3
• EC Number: 201-611-7
• MDL Number: MFCD00024037
• Beilstein Number: 9501
• PubChem SID: 162035490
• PubChem CID: 66561

CALCULATED PROPERTIES

• Acid pKa: -3.4965305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0651383
• LogD (pH = 7.4): -1.0645986
• Log P: -1.2034733
• Molar Refractivity: 50.6018 cm^3
• Polarizability: 21.52268 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2585
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95+%; 98%