4-bromo-5-[(4-methylphenyl)sulfanyl]furan-2-carbaldehyde

• ChemBase ID: 311747
• Molecular Formular: C12H9BrO2S
• Molecular Mass: 297.16766
• Monoisotopic Mass: 295.95066253
• SMILES: c1(c(cc(o1)C=O)Br)Sc1ccc(cc1)C
• Canonical SMILES: O=Cc1cc(c(o1)Sc1ccc(cc1)C)Br
• InChI: InChI=1S/C12H9BrO2S/c1-8-2-4-10(5-3-8)16-12-11(13)6-9(7-14)15-12/h2-7H,1H3
• InChIKey: DISPPBMPQGHDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-[(4-methylphenyl)sulfanyl]furan-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-5-[(4-methylphenyl)sulfanyl]furan-2-carbaldehyde
• Synonyms: 4-bromo-5-[(4-methylphenyl)thio]-2-furaldehyde

Database IDs

• CAS Number: 597545-05-6
• MDL Number: MFCD03762927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.306209
• LogD (pH = 7.4): 4.306209
• Log P: 4.306209
• Molar Refractivity: 69.6343 cm^3
• Polarizability: 26.317804 Å^3
• Polar Surface Area: 30.21 Å^2