3-chloro-5-nitropyridine-2-thiol

• ChemBase ID: 43468
• Molecular Formular: C5H3ClN2O2S
• Molecular Mass: 190.60752
• Monoisotopic Mass: 189.96037603
• SMILES: [N+](=O)(c1cc(c(nc1)S)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Cl)S
• InChI: InChI=1S/C5H3ClN2O2S/c6-4-1-3(8(9)10)2-7-5(4)11/h1-2H,(H,7,11)
• InChIKey: MJUVUYBYAXQFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitropyridine-2-thiol
• IUPAC Traditional name: 3-chloro-5-nitropyridine-2-thiol
• Synonyms: 3-Chloro-5-nitro-2-pyridinethiol

Database IDs

• CAS Number: 64007-60-9
• MDL Number: MFCD10574685
• PubChem SID: 162048231
• PubChem CID: 26338182

CALCULATED PROPERTIES

• Acid pKa: 6.1128044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8964361
• LogD (pH = 7.4): 0.91526186
• Log P: 1.987267
• Molar Refractivity: 44.3539 cm^3
• Polarizability: 16.405472 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203 °C; 201-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%