tetrachloropyridine-4-thiol

• ChemBase ID: 144889
• Molecular Formular: C5HCl4NS
• Molecular Mass: 248.94514
• Monoisotopic Mass: 246.85838076
• SMILES: c1(c(c(nc(c1Cl)Cl)Cl)Cl)S
• Canonical SMILES: Clc1nc(Cl)c(c(c1Cl)S)Cl
• InChI: InChI=1S/C5HCl4NS/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)
• InChIKey: LVUQDNJRAHUUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloropyridine-4-thiol
• IUPAC Traditional name: tetrachloropyridine-4-thiol
• Synonyms: 2,3,5,6-Tetrachloro-4-pyridinethiol; 2,3,5,6-四氯-4-吡啶硫醇

Database IDs

• CAS Number: 10351-06-1
• EC Number: 233-764-0
• MDL Number: MFCD00006231
• PubChem SID: 162239101
• PubChem CID: 3034212

CALCULATED PROPERTIES

• Acid pKa: 3.7586513
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4427147
• LogD (pH = 7.4): 2.2816129
• Log P: 3.7053137
• Molar Refractivity: 53.2527 cm^3
• Polarizability: 20.429213 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166 °C(lit.)

Safety Information

• 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: 98%
• Empirical Formula (Hill Notation): C5HCl4NS

DETAILS

Sigma Aldrich - 324159

Packaging
10 g in glass bottle