5-bromopyridine-2-thiol

• ChemBase ID: 69322
• Molecular Formular: C5H4BrNS
• Molecular Mass: 190.06096
• Monoisotopic Mass: 188.92478213
• SMILES: c1c(ccc(n1)S)Br
• Canonical SMILES: Sc1ccc(cn1)Br
• InChI: InChI=1S/C5H4BrNS/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
• InChIKey: JPWXLRZTRDTFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2-thiol
• IUPAC Traditional name: 5-bromopyridine-2-thiol
• Synonyms: 5-bromopyridine-2-thiol; 3-Bromo-6-mercaptopyridine; 3-Bromo-6-mercaptopyridine; 5-Bromopyridine-2-thiol; 3-溴-6-巯基吡啶; 5-溴吡啶-2-硫醇

Database IDs

• CAS Number: 56673-34-8
• MDL Number: MFCD09729468
• PubChem SID: 162035049
• PubChem CID: 16058863

CALCULATED PROPERTIES

• Acid pKa: 6.8342667
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1930025
• LogD (pH = 7.4): 1.597927
• Log P: 2.2119908
• Molar Refractivity: 39.8472 cm^3
• Polarizability: 15.331588 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-208 °C
• Hydrophobicity(logP): 2.425

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C5H4BrNS

DETAILS

Sigma Aldrich - 720895

Packaging
1 g in glass bottle