4,5-dibromo-3-methylthiophene-2-carbaldehyde

• ChemBase ID: 813562
• Molecular Formular: C6H4Br2OS
• Molecular Mass: 283.96836
• Monoisotopic Mass: 281.83495975
• SMILES: s1c(c(c(c1Br)Br)C)C=O
• Canonical SMILES: O=Cc1sc(c(c1C)Br)Br
• InChI: InChI=1S/C6H4Br2OS/c1-3-4(2-9)10-6(8)5(3)7/h2H,1H3
• InChIKey: YMMPWYHKLLYDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-3-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 4,5-dibromo-3-methylthiophene-2-carbaldehyde
• Synonyms: 4,5-DIBROMO-3-METHYLTHIOPHENE-2-CARBALDEHYDE

Database IDs

• CAS Number: 30153-49-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8155522
• LogD (pH = 7.4): 3.8155522
• Log P: 3.8155522
• Molar Refractivity: 48.9786 cm^3
• Polarizability: 18.837847 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%