1-(4,5-dibromothiophen-2-yl)ethan-1-one

• ChemBase ID: 42731
• Molecular Formular: C6H4Br2OS
• Molecular Mass: 283.96836
• Monoisotopic Mass: 281.83495975
• SMILES: s1c(cc(c1Br)Br)C(=O)C
• Canonical SMILES: CC(=O)c1sc(c(c1)Br)Br
• InChI: InChI=1S/C6H4Br2OS/c1-3(9)5-2-4(7)6(8)10-5/h2H,1H3
• InChIKey: OQALQEZJNNWAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dibromothiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4,5-dibromothiophen-2-yl)ethanone
• Synonyms: 1-(4,5-Dibromo-2-thienyl)-1-ethanone 95%; 1-(4,5-Dibromo-2-thienyl)-1-ethanone

Database IDs

• CAS Number: 7209-12-3
• MDL Number: MFCD06659622
• PubChem SID: 162047494
• PubChem CID: 2764576

CALCULATED PROPERTIES

• Acid pKa: 14.689912
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.147276
• LogD (pH = 7.4): 3.147276
• Log P: 3.147276
• Molar Refractivity: 47.7562 cm^3
• Polarizability: 18.906942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%