5-bromo-4-nitrothiophene-2-carbaldehyde

• ChemBase ID: 292658
• Molecular Formular: C5H2BrNO3S
• Molecular Mass: 236.04328
• Monoisotopic Mass: 234.89387593
• SMILES: [O-][N+](=O)c1c(Br)sc(C=O)c1
• Canonical SMILES: O=Cc1sc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C5H2BrNO3S/c6-5-4(7(9)10)1-3(2-8)11-5/h1-2H
• InChIKey: TWTNTCADPSCOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-nitrothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-4-nitrothiophene-2-carbaldehyde
• Synonyms: 5-Bromo-4-nitrothiophene-2-carbaldehyde

Database IDs

• CAS Number: 79456-86-3
• PubChem SID: 180678189
• PubChem CID: 15225369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4733622
• LogD (pH = 7.4): 2.4733622
• Log P: 2.4733622
• Molar Refractivity: 42.6351 cm^3
• Polarizability: 16.156893 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%