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

• ChemBase ID: 41968
• Molecular Formular: C6H3Br2ClOS
• Molecular Mass: 318.41342
• Monoisotopic Mass: 315.7959874
• SMILES: c1(c(c(cs1)Br)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1scc(c1Br)Br
• InChI: InChI=1S/C6H3Br2ClOS/c7-3-2-11-6(5(3)8)4(10)1-9/h2H,1H2
• InChIKey: DVHYHNZCCIEQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06411631
• PubChem SID: 162046731
• PubChem CID: 2764204

CALCULATED PROPERTIES

• Acid pKa: 13.683667
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5186238
• LogD (pH = 7.4): 3.5186236
• Log P: 3.5186238
• Molar Refractivity: 53.3495 cm^3
• Polarizability: 20.857021 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%