1-(3-bromothiophen-2-yl)-2-chloroethan-1-one

• ChemBase ID: 272689
• Molecular Formular: C6H4BrClOS
• Molecular Mass: 239.51736
• Monoisotopic Mass: 237.88547543
• SMILES: c1(c(ccs1)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1sccc1Br
• InChI: InChI=1S/C6H4BrClOS/c7-4-1-2-10-6(4)5(9)3-8/h1-2H,3H2
• InChIKey: QYIMZDKCWUCNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromothiophen-2-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(3-bromothiophen-2-yl)-2-chloroethanone
• Synonyms: 1-(3-bromothiophen-2-yl)-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD01859854
• PubChem SID: 164328599
• PubChem CID: 12373551

CALCULATED PROPERTIES

• Acid pKa: 13.821756
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7498713
• LogD (pH = 7.4): 2.749871
• Log P: 2.7498713
• Molar Refractivity: 45.7267 cm^3
• Polarizability: 17.67626 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%