1-(3,4-dibromothiophen-2-yl)ethan-1-one

• ChemBase ID: 42725
• Molecular Formular: C6H4Br2OS
• Molecular Mass: 283.96836
• Monoisotopic Mass: 281.83495975
• SMILES: c1(c(c(cs1)Br)Br)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1Br)Br
• InChI: InChI=1S/C6H4Br2OS/c1-3(9)6-5(8)4(7)2-10-6/h2H,1H3
• InChIKey: SXIYNKNSROWNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dibromothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dibromothiophen-2-yl)ethanone
• Synonyms: 1-(3,4-Dibromo-2-thienyl)-1-ethanone

Database IDs

• CAS Number: 57681-57-9
• MDL Number: MFCD06659618
• PubChem SID: 162047488
• PubChem CID: 2764572

CALCULATED PROPERTIES

• Acid pKa: 14.411818
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9812799
• LogD (pH = 7.4): 2.9812799
• Log P: 2.9812799
• Molar Refractivity: 48.5963 cm^3
• Polarizability: 18.879534 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%