2-bromo-1-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 22191
• Molecular Formular: C6H5BrOS
• Molecular Mass: 205.0723
• Monoisotopic Mass: 203.92444778
• SMILES: c1(C(=O)CBr)cscc1
• Canonical SMILES: BrCC(=O)c1cscc1
• InChI: InChI=1S/C6H5BrOS/c7-3-6(8)5-1-2-9-4-5/h1-2,4H,3H2
• InChIKey: TXEJYUFJFSPCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(thiophen-3-yl)ethanone
• Synonyms: 2-Bromo-1-(3-thienyl)-1-ethanone; 3-(Bromoacetyl)thiophene; 2-Bromo-1-(3-thienyl)-1-ethanone

Database IDs

• CAS Number: 1468-82-2
• MDL Number: MFCD02677695
• PubChem SID: 160985498
• PubChem CID: 2776379

CALCULATED PROPERTIES

• Acid pKa: 15.027577
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0341744
• LogD (pH = 7.4): 2.0341744
• Log P: 2.0341744
• Molar Refractivity: 41.3033 cm^3
• Polarizability: 15.624704 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 58 °C; 62-63°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 97%