3-nitropyridine-2-thiol

• ChemBase ID: 43086
• Molecular Formular: C5H4N2O2S
• Molecular Mass: 156.16246
• Monoisotopic Mass: 155.99934838
• SMILES: c1cnc(c(c1)[N+](=O)[O-])S
• Canonical SMILES: [O-][N+](=O)c1cccnc1S
• InChI: InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)
• InChIKey: LKNPLDRVWHXGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-2-thiol
• IUPAC Traditional name: 3-nitropyridine-2-thiol
• Synonyms: 3-Nitro-2-pyridinethiol; 3-Nitropyridine-2-thiol; 3-Nitro-2-pyridinethiol; 2-Mercapto-3-nitropyridine; 3-Nitropyridine-2-thiol

Database IDs

• CAS Number: 38240-29-8
• MDL Number: MFCD00661369
• PubChem SID: 162047849
• PubChem CID: 819358

CALCULATED PROPERTIES

• Acid pKa: 6.580129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3498842
• LogD (pH = 7.4): 0.5981763
• Log P: 1.3832223
• Molar Refractivity: 38.5449 cm^3
• Polarizability: 14.424559 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 169-175 °C; 173 - 174 °C; 173-174°C
• Hydrophobicity(logP): 1.39

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• 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%; 96%; 97%
• Empirical Formula (Hill Notation): C5H4N2O2S

DETAILS

Sigma Aldrich - 724793

Packaging
1 g in glass bottle