2-(ethylsulfanyl)pyridine-3-carbonyl chloride

• ChemBase ID: 78989
• Molecular Formular: C8H8ClNOS
• Molecular Mass: 201.67322
• Monoisotopic Mass: 201.00151256
• SMILES: n1c(c(ccc1)C(=O)Cl)SCC
• Canonical SMILES: CCSc1ncccc1C(=O)Cl
• InChI: InChI=1S/C8H8ClNOS/c1-2-12-8-6(7(9)11)4-3-5-10-8/h3-5H,2H2,1H3
• InChIKey: HVBVEALTDTVCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)pyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-(ethylsulfanyl)pyridine-3-carbonyl chloride
• Synonyms: 2-(Ethylthio)pyridine-3-carbonyl chloride; 2-(Ethylthio)nicotinoyl chloride; 2-(Ethylmercapto)pyridine-3-carbonyl chloride; 2-(Ethylthio)nicotinoyl chloride; 2-(乙基硫代)烟酰氯

Database IDs

• CAS Number: 123116-01-8
• EC Number: 000-000-0
• MDL Number: MFCD00051679
• PubChem SID: 162043752
• PubChem CID: 2774534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4220133
• LogD (pH = 7.4): 2.4221883
• Log P: 2.4221907
• Molar Refractivity: 52.886 cm^3
• Polarizability: 19.948088 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C; 53-55(dec.)°C

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%