4-bromo-3-methylthiophene-2-carbaldehyde

• ChemBase ID: 239026
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: c1(c(scc1Br)C=O)C
• Canonical SMILES: O=Cc1scc(c1C)Br
• InChI: InChI=1S/C6H5BrOS/c1-4-5(7)3-9-6(4)2-8/h2-3H,1H3
• InChIKey: CNQKPFYSSHUZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylthiophene-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-3-methylthiophene-2-carbaldehyde
• Synonyms: 4-bromo-3-methylthiophene-2-carbaldehyde

Database IDs

• CAS Number: 30153-47-0
• MDL Number: MFCD01859870
• PubChem SID: 164294936
• PubChem CID: 818886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8808036
• LogD (pH = 7.4): 2.8808036
• Log P: 2.8808036
• Molar Refractivity: 42.1959 cm^3
• Polarizability: 15.643382 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.748

Product Information

• Purity: 95%; 98%