8-hydroxyquinoline-5-sulfonic acid hydrate

• ChemBase ID: 147853
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: c1cc2c(ccc(c2nc1)O)S(=O)(=O)O.O
• Canonical SMILES: Oc1ccc(c2c1nccc2)S(=O)(=O)O.O
• InChI: InChI=1S/C9H7NO4S.H2O/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7;/h1-5,11H,(H,12,13,14);1H2
• InChIKey: WUXYGIQVWKDVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyquinoline-5-sulfonic acid hydrate
• IUPAC Traditional name: 8-hydroxyquinoline-5-sulfonic acid hydrate
• Synonyms: 8-Hydroxy-5-quinolinesulfonic acid hydrate; 8-Hydroxyquinoline-5-sulfonic acid hydrate; 8-Hydroxy-5-quinolinesulfonic acid monohydrate; 8-Hydroxyquinoline-5-sulfonic acid hydrate; 8-羟基-5-喹啉磺酸 水合物; 8-羟基喹啉-5-磺酸单水合物; 8-羟基-5-喹啉磺酸 一水合物

Database IDs

• CAS Number: 283158-18-9; 207386-92-3
• EC Number: 201-570-5
• MDL Number: MFCD00149482
• Beilstein Number: 195247
• Merck Index: 144844
• PubChem SID: 24879197; 24895712; 162242035
• PubChem CID: 2723649

CALCULATED PROPERTIES

• Acid pKa: -3.9800358
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3703096
• LogD (pH = 7.4): -1.4053513
• Log P: -1.5089841
• Molar Refractivity: 52.5827 cm^3
• Polarizability: 22.15937 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.); 311-313°C

Safety Information

• RTECS: VC2570000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (T); 95+%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C9H7NO4S · H2O; C9H7NO4S · xH2O

DETAILS

Sigma Aldrich - H58757

Packaging
100, 500 g in poly bottle
Application
Pre-1,2 and post-column3 reagent for fluorescence detection of metal ions.

REFERENCES

• Reagent for determination of trace metals.