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

• ChemBase ID: 27459
• Molecular Formular: C7H7BrOS
• Molecular Mass: 219.09888
• Monoisotopic Mass: 217.94009784
• SMILES: s1c(ccc1Br)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C7H7BrOS/c1-2-5(9)6-3-4-7(8)10-6/h3-4H,2H2,1H3
• InChIKey: JQAYKLHWCBPAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-2-yl)propan-1-one
• Synonyms: 1-(5-Bromothien-2-yl)propan-1-one; 1-(5-bromo-2-thienyl)propan-1-one

Database IDs

• CAS Number: 32412-39-8
• MDL Number: MFCD01993682
• PubChem SID: 160990766
• PubChem CID: 255121

CALCULATED PROPERTIES

• Acid pKa: 15.413351
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0790591
• LogD (pH = 7.4): 3.0790591
• Log P: 3.0790591
• Molar Refractivity: 44.7603 cm^3
• Polarizability: 17.54212 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false