bis(quinolin-8-ol) sulfuric acid hydrate

• ChemBase ID: 147536
• Molecular Formular: C18H18N2O7S
• Molecular Mass: 406.40972
• Monoisotopic Mass: 406.08347193
• SMILES: c1cc2cccnc2c(c1)O.c1cc2cccnc2c(c1)O.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2.O
• InChI: InChI=1S/2C9H7NO.H2O4S.H2O/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4;/h2*1-6,11H;(H2,1,2,3,4);1H2
• InChIKey: BNCXJZDIJIVJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(quinolin-8-ol) sulfuric acid hydrate
• IUPAC Traditional name: bis(8 hydroxyquinoline) sulfuric acid hydrate
• Synonyms: 8-Quinolinol hemisulfate; 8-Quinolinol sulfate (2:1) monohydrate; 8-Hydroxyquinoline hemisulfate salt hemihydrate; 8-羟基喹啉硫酸盐 (2:1) 一水合物; 8-羟基喹啉硫酸盐; 8-羟基喹啉 半硫酸盐 半水合物

Database IDs

• CAS Number: 207386-91-2
• EC Number: 205-137-1
• MDL Number: MFCD00149610
• PubChem SID: 162241724; 24846798
• PubChem CID: 2723812

CALCULATED PROPERTIES

• Acid pKa: 9.3576975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7469306
• LogD (pH = 7.4): 1.8207314
• Log P: 1.8273351
• Molar Refractivity: 41.9602 cm^3
• Polarizability: 17.599808 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-179 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H7NO · 0.5H2O4S · 0.5H2O

DETAILS

Sigma Aldrich - 108073

Packaging
100, 500 g in poly bottle