1-(5-bromothiophen-2-yl)butan-1-one

• ChemBase ID: 27581
• Molecular Formular: C8H9BrOS
• Molecular Mass: 233.12546
• Monoisotopic Mass: 231.95574791
• SMILES: s1c(ccc1Br)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C8H9BrOS/c1-2-3-6(10)7-4-5-8(9)11-7/h4-5H,2-3H2,1H3
• InChIKey: DUGRGUURUDYJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)butan-1-one
• Synonyms: 1-(5-Bromothien-2-yl)butan-1-one

Database IDs

• MDL Number: MFCD06657522
• PubChem SID: 160990888
• PubChem CID: 255139

CALCULATED PROPERTIES

• Acid pKa: 16.063614
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5236278
• LogD (pH = 7.4): 3.5236278
• Log P: 3.5236278
• Molar Refractivity: 49.3613 cm^3
• Polarizability: 19.34445 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false