5-chloropyridine-2-thiol

• ChemBase ID: 43222
• Molecular Formular: C5H4ClNS
• Molecular Mass: 145.60996
• Monoisotopic Mass: 144.97529781
• SMILES: n1c(S)ccc(c1)Cl
• Canonical SMILES: Sc1ccc(cn1)Cl
• InChI: InChI=1S/C5H4ClNS/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
• InChIKey: FNXPASNYGUMVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-2-thiol
• IUPAC Traditional name: 5-chloropyridine-2-thiol
• Synonyms: 5-Chloropyridine-2-thiol; 5-Chloro-2-pyridinethiol; 5-Chloro-2-mercaptopyridine; 5-Chloropyridine-2-thiol

Database IDs

• CAS Number: 40771-41-3
• MDL Number: MFCD00661468
• PubChem SID: 162047985
• PubChem CID: 3843730

CALCULATED PROPERTIES

• Acid pKa: 6.761317
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0249562
• LogD (pH = 7.4): 1.3843843
• Log P: 2.0472827
• Molar Refractivity: 37.0292 cm^3
• Polarizability: 14.374347 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-192 °C; 195 - 198 °C; 195-198°C; 214 - 216°C
• Hydrophobicity(logP): 0.581

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Stench/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36
• 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): C5H4ClNS

DETAILS

Sigma Aldrich - 734764

Packaging
1 g in glass bottle