8-hydroxyquinoline-5-sulfonic acid

• ChemBase ID: 103318
• Molecular Formular: C9H7NO4S
• Molecular Mass: 225.22118
• Monoisotopic Mass: 225.00957871
• SMILES: Oc1c2ncccc2c(cc1)S(=O)(=O)O
• Canonical SMILES: Oc1ccc(c2c1nccc2)S(=O)(=O)O
• InChI: InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)
• InChIKey: LGDFHDKSYGVKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyquinoline-5-sulfonic acid
• IUPAC Traditional name: 8-hydroxyquinoline-5-sulfonic acid
• Synonyms: 8-HYDROXYGUINOLINE-5-SULFONIC ACID; 8-HYDROXYQUINOLINE-5-SULFONIC ACID; 8-Hydroxyquinoline-5-sulfonic acid; 8-羟基喹啉-5-磺酸

Database IDs

• CAS Number: 84-88-8
• EC Number: 201-570-5
• MDL Number: MFCD00006795
• PubChem SID: 24895427; 162103003
• PubChem CID: 6792

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

• Apperance: yellow to green crystalline
• Partition Coefficient: 0.693

Safety Information

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

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H7NO4S

DETAILS

MP Biomedicals - 05208743

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151312

Anhydrous
Yellowish-green crystals.
Reagent for spectrophotometric determination of manganese.