8-hydroxyquinoline-2-sulfonic acid hydrate

• ChemBase ID: 139244
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: c1cc2ccc(nc2c(c1)O)S(=O)(=O)O.O
• Canonical SMILES: Oc1cccc2c1nc(cc2)S(=O)(=O)O.O
• InChI: InChI=1S/C9H7NO4S.H2O/c11-7-3-1-2-6-4-5-8(10-9(6)7)15(12,13)14;/h1-5,11H,(H,12,13,14);1H2
• InChIKey: NCDVWNIJUCGABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyquinoline-2-sulfonic acid hydrate
• IUPAC Traditional name: 8-hydroxyquinoline-2-sulfonic acid hydrate
• Synonyms: 8-Hydroxy-2-quinolinesulfonic acid monohydrate; 8-羟基喹啉-2-磺酸 一水合物

Database IDs

• CAS Number: 20946-17-2
• MDL Number: MFCD00216718
• Beilstein Number: 401756
• PubChem SID: 162233492; 24879191
• PubChem CID: 54792425

CALCULATED PROPERTIES

• Acid pKa: -2.8628423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7737969
• LogD (pH = 7.4): -0.7801844
• Log P: -1.2314804
• Molar Refractivity: 52.8962 cm^3
• Polarizability: 22.165756 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C9H7NO4S · H2O