quinoline-8-thiol hydrochloride

• ChemBase ID: 104296
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: Cl.Sc1cccc2c1nccc2
• Canonical SMILES: Sc1cccc2c1nccc2.Cl
• InChI: InChI=1S/C9H7NS.ClH/c11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-6,11H;1H
• InChIKey: RWBSBQAUAJSGHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-8-thiol hydrochloride
• IUPAC Traditional name: quinoline-8-thiol hydrochloride
• Synonyms: 8-Mercaptoquinoline hydrochloride; Thiooxine hydrochloride; 8-Quinolinethiol hydrochloride; Thiooxine; 8-MERCAPTOQUINOLINE; 8-MERCAPTOQUINOLINE HYDROCHLORIDE; 8-巯基喹啉 盐酸盐; 喹啉-8-硫醇 盐酸盐; 硫喔星 盐酸盐

Database IDs

• CAS Number: 34006-16-1; 3400-16-1
• EC Number: 251-785-3
• MDL Number: MFCD00043261
• Beilstein Number: 3694939
• PubChem SID: 24862107; 162091444
• PubChem CID: 3082386

CALCULATED PROPERTIES

• Acid pKa: 6.286193
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.150127
• LogD (pH = 7.4): 1.2466584
• Log P: 2.2241077
• Molar Refractivity: 47.9891 cm^3
• Polarizability: 20.084616 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 165 °C (dec.)(lit.); 165°C (dec)

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen, Protect from light
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (CHN); 97%
• Grade: purum p.a.
• Quality: for spectrophotometric det. of metal ions
• Empirical Formula (Hill Notation): C9H7NS · HCl

DETAILS

MP Biomedicals - 05206887

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155359

(Thiooxine) Hydrochloride Yellow crystals. Will darken upon exposure to light and air.

Sigma Aldrich - 359785

Packaging
1 g in glass bottle

Sigma Aldrich - 88960

Other Notes
Reagent for the extraction and spectrophotometric determination of metals1