1-(4-bromo-5-chlorothiophen-2-yl)-2-chloroethan-1-one

• ChemBase ID: 86195
• Molecular Formular: C6H3BrCl2OS
• Molecular Mass: 273.96242
• Monoisotopic Mass: 271.84650308
• SMILES: s1c(cc(c1Cl)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(c(s1)Cl)Br
• InChI: InChI=1S/C6H3BrCl2OS/c7-3-1-5(4(10)2-8)11-6(3)9/h1H,2H2
• InChIKey: INXFNQPLTWTZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-5-chlorothiophen-2-yl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-bromo-5-chlorothiophen-2-yl)-2-chloroethanone
• Synonyms: 1-(4-bromo-5-chloro-2-thienyl)-2-chloroethan-1-one

Database IDs

• CAS Number: 306935-99-9
• MDL Number: MFCD00278331
• PubChem SID: 162073311
• PubChem CID: 2797901

CALCULATED PROPERTIES

• Acid pKa: 14.036323
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5199118
• LogD (pH = 7.4): 3.5199118
• Log P: 3.5199118
• Molar Refractivity: 49.6914 cm^3
• Polarizability: 19.74432 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%