quinoline-2-thiol

• ChemBase ID: 122882
• Molecular Formular: C9H7NS
• Molecular Mass: 161.22358
• Monoisotopic Mass: 161.02992023
• SMILES: n1c(S)ccc2c1cccc2
• Canonical SMILES: Sc1ccc2c(n1)cccc2
• InChI: InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
• InChIKey: KXZSVYHFYHTNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2-thiol
• IUPAC Traditional name: 2(1H)-quinolinethione
• Synonyms: 2-Quinolinethiol; quinoline-2-thiol; 2-硫代喹啉

Database IDs

• CAS Number: 2637-37-8
• EC Number: 220-132-4
• MDL Number: MFCD00006751
• PubChem SID: 24847278; 162217235
• PubChem CID: 1800393

CALCULATED PROPERTIES

• Acid pKa: 8.189637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8167055
• LogD (pH = 7.4): 2.7558618
• Log P: 2.8185651
• Molar Refractivity: 48.3026 cm^3
• Polarizability: 20.09276 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 176°C; 174-176 °C(lit.)
• Hydrophobicity(logP): 2.872

Safety Information

• RTECS: FG7360000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%; 97%
• Empirical Formula (Hill Notation): C9H7NS

DETAILS

Sigma Aldrich - 116270

Packaging
1, 5 g in glass bottle