2-bromo-4-(furan-2-yl)-1,3-thiazole

• ChemBase ID: 300038
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: c1cc(oc1)c1csc(n1)Br
• Canonical SMILES: Brc1scc(n1)c1ccco1
• InChI: InChI=1S/C7H4BrNOS/c8-7-9-5(4-11-7)6-2-1-3-10-6/h1-4H
• InChIKey: PUFWLSRDFTVPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(furan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(furan-2-yl)-1,3-thiazole
• Synonyms: 4-(2-Furyl)-2-bromothiazole

Database IDs

• MDL Number: MFCD11220134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7894278
• LogD (pH = 7.4): 2.789428
• Log P: 2.789428
• Molar Refractivity: 46.0463 cm^3
• Polarizability: 18.892775 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%