1-(5-bromothiophen-3-yl)ethan-1-one

• ChemBase ID: 68860
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: C(=O)(C)c1csc(c1)Br
• Canonical SMILES: Brc1scc(c1)C(=O)C
• InChI: InChI=1S/C6H5BrOS/c1-4(8)5-2-6(7)9-3-5/h2-3H,1H3
• InChIKey: BEDKDDPMXRCHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-3-yl)ethanone
• Synonyms: 1-(5-Bromothiophen-3-yl)ethanone

Database IDs

• CAS Number: 59227-67-7
• MDL Number: MFCD16659624
• PubChem SID: 162034590
• PubChem CID: 12682497

CALCULATED PROPERTIES

• Acid pKa: 15.484187
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.246084
• LogD (pH = 7.4): 2.246084
• Log P: 2.246084
• Molar Refractivity: 40.3493 cm^3
• Polarizability: 15.743695 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%