bis(quinolin-8-ol); sulfuric acid

• ChemBase ID: 92031
• Molecular Formular: C18H16N2O6S
• Molecular Mass: 388.39444
• Monoisotopic Mass: 388.07290724
• SMILES: Oc1cccc2cccnc12.Oc1cccc2cccnc12.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2
• InChI: InChI=1S/2C9H7NO.H2O4S/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)
• InChIKey: YYVFXSYQSOZCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(quinolin-8-ol); sulfuric acid
• IUPAC Traditional name: bis(8 hydroxyquinoline); sulfuric acid
• Synonyms: 8-Quinolinol sulphate; 8-HYDROXYQUINOLINE SULFATE; 8-Hydroxyquinoline hemisulfate salt; 8-Hydroxyquinoline hemisulfate salt hemihydrate; 8-Quinolinol hemisulfate salt hemihydrate; 8-Quinolinol hemisulfate salt; 8-羟基喹啉 半硫酸盐 半水合物; 8-羟基氮杂萘 半硫酸盐 半水合物; 8-氢氧化喹啉 半硫酸盐; 8-羟基喹啉 半硫酸盐

Database IDs

• CAS Number: 134-31-6; 207386-91-2
• EC Number: 205-137-1
• MDL Number: MFCD00149610; MFCD00013095
• Beilstein Number: 3760550
• PubChem SID: 24862499; 162078729; 24879151; 24895760
• PubChem CID: 517000

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

• Apperance: light yellow crystalline; yellow
• Melting Point: ~175 °C; >=180°C

Safety Information

• RTECS: VC8260000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1; 3
• Risk Statements: 22; R:22
• Safety Statements: 36; S:36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (dry substance, T); 99.0%
• Grade: PESTANAL®, analytical standard; SAJ first grade
• Description: C9H7NO · ½H2SO4 (Linear Formula)
• Impurities: ~5% water
• Empirical Formula (Hill Notation): C18H14N2O2 · H2SO4; C18H14N2O2 · H2SO4 · H2O

DETAILS

Sigma Aldrich - 55100

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 31143

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH