4-bromo-5-nitrothiophene-2-carbaldehyde

• ChemBase ID: 87301
• Molecular Formular: C5H2BrNO3S
• Molecular Mass: 236.04328
• Monoisotopic Mass: 234.89387593
• SMILES: s1c(c(Br)cc1C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(c(s1)[N+](=O)[O-])Br
• InChI: InChI=1S/C5H2BrNO3S/c6-4-1-3(2-8)11-5(4)7(9)10/h1-2H
• InChIKey: VVTSZQWGTDZBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-nitrothiophene-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-5-nitrothiophene-2-carbaldehyde
• Synonyms: 4-Bromo-5-nitrothiophene-2-carboxaldehyde; 4-Bromo-5-nitro-2-thiophenecarboxaldehyde

Database IDs

• CAS Number: 41498-07-1
• PubChem SID: 162074411
• PubChem CID: 21886281

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: 43.6393 cm^3
• Polarizability: 16.137571 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant