5-bromo-3-methylthiophene-2-carbaldehyde

• ChemBase ID: 804497
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: s1c(c(cc1Br)C)C=O
• Canonical SMILES: O=Cc1sc(cc1C)Br
• InChI: InChI=1S/C6H5BrOS/c1-4-2-6(7)9-5(4)3-8/h2-3H,1H3
• InChIKey: NIXUUECXYHZKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-3-methylthiophene-2-carbaldehyde
• Synonyms: 5-BROMO-3-METHYLTHIOPHENE-2-CARBALDEHYDE

Database IDs

• CAS Number: 38239-46-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0467994
• LogD (pH = 7.4): 3.0467994
• Log P: 3.0467994
• Molar Refractivity: 41.3558 cm^3
• Polarizability: 15.673642 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%