2-bromo-1-(5-phenylthiophen-2-yl)ethan-1-one

• ChemBase ID: 80571
• Molecular Formular: C12H9BrOS
• Molecular Mass: 281.16826
• Monoisotopic Mass: 279.95574791
• SMILES: s1c(ccc1c1ccccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C12H9BrOS/c13-8-10(14)12-7-6-11(15-12)9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: BOIAFAJKOBVLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-phenylthiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-phenylthiophen-2-yl)ethanone
• Synonyms: 2-Bromo-1-(5-phenylthien-2-yl)ethan-1-one; 2-(Bromoacetyl)-5-phenylthiophene; 2-bromo-1-(5-phenyl-2-thienyl)-1-ethanone

Database IDs

• CAS Number: 10531-43-8
• MDL Number: MFCD02681997
• PubChem SID: 162067691
• PubChem CID: 2776310

CALCULATED PROPERTIES

• Acid pKa: 14.419383
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8105452
• LogD (pH = 7.4): 3.8105452
• Log P: 3.8105452
• Molar Refractivity: 66.0077 cm^3
• Polarizability: 26.292625 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%