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

• ChemBase ID: 42573
• Molecular Formular: C6H4Br2OS
• Molecular Mass: 283.96836
• Monoisotopic Mass: 281.83495975
• SMILES: c1(c(ccs1)Br)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sccc1Br
• InChI: InChI=1S/C6H4Br2OS/c7-3-5(9)6-4(8)1-2-10-6/h1-2H,3H2
• InChIKey: HGPTXIHDLCSSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81216-95-7
• MDL Number: MFCD00793887
• PubChem SID: 162047336
• PubChem CID: 2764497

CALCULATED PROPERTIES

• Acid pKa: 13.953954
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9353664
• LogD (pH = 7.4): 2.9353664
• Log P: 2.9353664
• Molar Refractivity: 48.7102 cm^3
• Polarizability: 18.790503 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C; 60 - 62°C
• Hydrophobicity(logP): 2.258

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%