5-nitro-2-(pyridin-2-ylsulfanyl)benzaldehyde

• ChemBase ID: 91674
• Molecular Formular: C12H8N2O3S
• Molecular Mass: 260.26852
• Monoisotopic Mass: 260.02556313
• SMILES: O=Cc1c(ccc(c1)[N+](=O)[O-])Sc1ccccn1
• Canonical SMILES: O=Cc1cc(ccc1Sc1ccccn1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O3S/c15-8-9-7-10(14(16)17)4-5-11(9)18-12-3-1-2-6-13-12/h1-8H
• InChIKey: DYCDKUHKWVDHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyridin-2-ylsulfanyl)benzaldehyde
• IUPAC Traditional name: 5-nitro-2-(pyridin-2-ylsulfanyl)benzaldehyde
• Synonyms: 5-Nitro-2-(pyridin-2-ylthio)benzaldehyde 98%; 5-nitro-2-(2-pyridylthio)benzaldehyde

Database IDs

• CAS Number: 175278-54-3
• MDL Number: MFCD00171607
• PubChem SID: 162078373
• PubChem CID: 2737089

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.190606
• LogD (pH = 7.4): 3.1912587
• Log P: 3.191267
• Molar Refractivity: 70.8074 cm^3
• Polarizability: 25.854227 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%