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

• ChemBase ID: 42575
• Molecular Formular: C6H4BrClOS
• Molecular Mass: 239.51736
• Monoisotopic Mass: 237.88547543
• SMILES: c1(c(ccs1)Cl)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sccc1Cl
• InChI: InChI=1S/C6H4BrClOS/c7-3-5(9)6-4(8)1-2-10-6/h1-2H,3H2
• InChIKey: HGGWBQPMDLULMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-chlorothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-chlorothiophen-2-yl)ethanone
• Synonyms: 2-Bromo-1-(3-chloro-2-thienyl)-1-ethanone

Database IDs

• MDL Number: MFCD00793892
• PubChem SID: 162047338
• PubChem CID: 2764498

CALCULATED PROPERTIES

• Acid pKa: 13.921656
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7706585
• LogD (pH = 7.4): 2.7706583
• Log P: 2.7706585
• Molar Refractivity: 45.8922 cm^3
• Polarizability: 17.649944 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 59-61°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%